PubChemLite - 578745-12-7 (C25H23N5O2S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)NC(=O)CSC3=NN=C(N3CC=C)C4=CC=CO4)C5=CC=CC=C51

InChI

InChI=1S/C25H23N5O2S/c1-3-13-30-24(22-10-7-14-32-22)27-28-25(30)33-16-23(31)26-17-11-12-21-19(15-17)18-8-5-6-9-20(18)29(21)4-2/h3,5-12,14-15H,1,4,13,16H2,2H3,(H,26,31)

InChIKey

OQLIVAOQCHYGLH-UHFFFAOYSA-N

Compound name

N-(9-ethylcarbazol-3-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	458.16454	210.4
[M+Na]+	480.14648	222.4
[M-H]-	456.14998	220.6
[M+NH4]+	475.19108	221.0
[M+K]+	496.12042	216.2
[M+H-H2O]+	440.15452	202.8
[M+HCOO]-	502.15546	227.5
[M+CH3COO]-	516.17111	220.5
[M+Na-2H]-	478.13193	207.5
[M]+	457.15671	221.0
[M]-	457.15781	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16454

210.4

[M+Na]+

480.14648

222.4

[M-H]-

456.14998

220.6

[M+NH4]+

475.19108

221.0

[M+K]+

496.12042

216.2

[M+H-H2O]+

440.15452

202.8

[M+HCOO]-

502.15546

227.5

[M+CH3COO]-

516.17111

220.5

[M+Na-2H]-

478.13193

207.5

[M]+

457.15671

221.0

[M]-

457.15781

221.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

578745-12-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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