CID 506100

Chembl131196

Structural Information

Molecular Formula
C10H13N3O4S
SMILES
CS(=O)(=O)CC1=C(C=C(C=C1)C(=O)O)N=C(N)N
InChI
InChI=1S/C10H13N3O4S/c1-18(16,17)5-7-3-2-6(9(14)15)4-8(7)13-10(11)12/h2-4H,5H2,1H3,(H,14,15)(H4,11,12,13)
InChIKey
UULVRJLOLNHGCU-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)-4-(methylsulfonylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

271.06268 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06996 157.4
[M+Na]+ 294.05190 163.6
[M-H]- 270.05540 160.1
[M+NH4]+ 289.09650 172.3
[M+K]+ 310.02584 160.7
[M+H-H2O]+ 254.05994 150.4
[M+HCOO]- 316.06088 175.6
[M+CH3COO]- 330.07653 201.2
[M+Na-2H]- 292.03735 158.6
[M]+ 271.06213 157.0
[M]- 271.06323 157.0
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.