CID 135465540

Nsc696907

Structural Information

Molecular Formula
C18H14ClN3O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)N=C2NC3=CC=CC4=C3C(=CC=C4)N2
InChI
InChI=1S/C18H14ClN3O2S2/c1-10-8-16(15(25)9-12(10)19)26(23,24)22-18-20-13-6-2-4-11-5-3-7-14(21-18)17(11)13/h2-9,25H,1H3,(H2,20,21,22)
InChIKey
AGBDQOAYKJADGP-UHFFFAOYSA-N
Compound name
4-chloro-N-(1,3-dihydroperimidin-2-ylidene)-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.0216 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.02888 187.3
[M+Na]+ 426.01082 197.3
[M-H]- 402.01432 190.5
[M+NH4]+ 421.05542 198.7
[M+K]+ 441.98476 188.1
[M+H-H2O]+ 386.01886 180.9
[M+HCOO]- 448.01980 188.6
[M+CH3COO]- 462.03545 195.7
[M+Na-2H]- 423.99627 192.6
[M]+ 403.02105 190.6
[M]- 403.02215 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.