CID 340092

Nsc369693

Structural Information

Molecular Formula
C16H14ClN3O3S3
SMILES
CC1=CC(=C(C=C1)NC2=NN=C(S2)CSC3=CC=C(C=C3)Cl)S(=O)(=O)O
InChI
InChI=1S/C16H14ClN3O3S3/c1-10-2-7-13(14(8-10)26(21,22)23)18-16-20-19-15(25-16)9-24-12-5-3-11(17)4-6-12/h2-8H,9H2,1H3,(H,18,20)(H,21,22,23)
InChIKey
LFAIDABUOLWUEQ-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.9886 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.99588 191.9
[M+Na]+ 449.97782 202.4
[M-H]- 425.98132 198.0
[M+NH4]+ 445.02242 202.1
[M+K]+ 465.95176 192.5
[M+H-H2O]+ 409.98586 186.1
[M+HCOO]- 471.98680 194.1
[M+CH3COO]- 486.00245 200.6
[M+Na-2H]- 447.96327 192.6
[M]+ 426.98805 196.6
[M]- 426.98915 196.6
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.