PubChemLite - Nsc648909 (C32H37N3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N\2C(=CS/C2=N\N=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C4=CC=CC=C4)C

InChI

InChI=1S/C32H37N3OS/c1-20-15-21(2)28(22(3)16-20)35-27(23-13-11-10-12-14-23)19-37-30(35)34-33-24-17-25(31(4,5)6)29(36)26(18-24)32(7,8)9/h10-19H,1-9H3/b34-30-

InChIKey

ILFCLCVFUROXMO-BVNFUTIRSA-N

Compound name

2,6-ditert-butyl-4-[(Z)-[4-phenyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]cyclohexa-2,5-dien-1-one

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]+	512.27303	232.8
[M+Na]+	534.25497	241.0
[M-H]-	510.25847	247.5
[M+NH4]+	529.29957	241.9
[M+K]+	550.22891	233.7
[M+H-H2O]+	494.26301	222.2
[M+HCOO]-	556.26395	249.1
[M+CH3COO]-	570.27960	255.4
[M+Na-2H]-	532.24042	229.0
[M]+	511.26520	238.3
[M]-	511.26630	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.27303

232.8

[M+Na]+

534.25497

241.0

[M-H]-

510.25847

247.5

[M+NH4]+

529.29957

241.9

[M+K]+

550.22891

233.7

[M+H-H2O]+

494.26301

222.2

[M+HCOO]-

556.26395

249.1

[M+CH3COO]-

570.27960

255.4

[M+Na-2H]-

532.24042

229.0

[M]+

511.26520

238.3

[M]-

511.26630

238.3

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

Nsc648909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe