CID 9574740

2-[4-[(z)-(carbamothioylhydrazono)methyl]phenyl]sulfonylacetic acid

Structural Information

Molecular Formula
C10H11N3O4S2
SMILES
C1=CC(=CC=C1/C=N\NC(=S)N)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C10H11N3O4S2/c11-10(18)13-12-5-7-1-3-8(4-2-7)19(16,17)6-9(14)15/h1-5H,6H2,(H,14,15)(H3,11,13,18)/b12-5-
InChIKey
QVLCRORUIAYMEU-XGICHPGQSA-N
Compound name
2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl]sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.0191 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.02638 164.0
[M+Na]+ 324.00832 169.1
[M-H]- 300.01182 165.9
[M+NH4]+ 319.05292 177.5
[M+K]+ 339.98226 163.6
[M+H-H2O]+ 284.01636 156.4
[M+HCOO]- 346.01730 176.9
[M+CH3COO]- 360.03295 203.3
[M+Na-2H]- 321.99377 165.8
[M]+ 301.01855 163.9
[M]- 301.01965 163.9
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.