PubChemLite - Web-2347 (C25H28ClN5OS)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C1CC2=C(C1)SC3=C2C(=NCC4=NN=C(N43)C)C5=CC=CC=C5Cl

InChI

InChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3

InChIKey

SCSIRWUYQVAIRL-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide

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]+	482.17760	213.6
[M+Na]+	504.15954	224.7
[M+NH4]+	499.20414	220.4
[M+K]+	520.13348	221.0
[M-H]-	480.16304	216.8
[M+Na-2H]-	502.14499	216.3
[M]+	481.16977	216.8
[M]-	481.17087	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.17760

213.6

[M+Na]+

504.15954

224.7

[M+NH4]+

499.20414

220.4

[M+K]+

520.13348

221.0

[M-H]-

480.16304

216.8

[M+Na-2H]-

502.14499

216.3

[M]+

481.16977

216.8

[M]-

481.17087

216.8

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

Web-2347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe