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]+ 379.00130 180.2
[M+Na]+ 400.98324 181.9
[M-H]- 376.98674 181.0
[M+NH4]+ 396.02784 190.6
[M+K]+ 416.95718 180.1
[M+H-H2O]+ 360.99128 172.6
[M+HCOO]- 422.99222 191.7
[M+CH3COO]- 437.00787 214.3
[M+Na-2H]- 398.96869 180.7
[M]+ 377.99347 181.0
[M]- 377.99457 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.