CID 101693946

171628-03-8

Structural Information

Molecular Formula
C10H10N4O8S2
SMILES
CC(=O)NC(=O)NC(=O)NC(=O)NS(=O)(=O)C1=C(SC=C1)C(=O)O
InChI
InChI=1S/C10H10N4O8S2/c1-4(15)11-8(18)12-9(19)13-10(20)14-24(21,22)5-2-3-23-6(5)7(16)17/h2-3H,1H3,(H,16,17)(H4,11,12,13,14,15,18,19,20)
InChIKey
XMFZBVHLTGXKFD-UHFFFAOYSA-N
Compound name
3-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

377.99402 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.001296 180.2
[M+Na]+ 400.983238 181.9
[M-H]- 376.986744 181.0
[M+NH4]+ 396.027843 190.6
[M+K]+ 416.957178 180.1
[M+H-H2O]+ 360.991280 172.6
[M+HCOO]- 422.992221 191.7
[M+CH3COO]- 437.007871 214.3
[M+Na-2H]- 398.968686 180.7
[M]+ 377.99347142 181.0
[M]- 377.99456858 181.0
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.