CID 129865638

Methyl 2-[[[[[amino[(aminocarbonyl)imino]methyl]amino]carbonyl]amino]sulfonyl]benzoate

Structural Information

Molecular Formula
C11H13N5O6S
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)/N=C(/N)\NC(=O)N
InChI
InChI=1S/C11H13N5O6S/c1-22-8(17)6-4-2-3-5-7(6)23(20,21)16-11(19)15-9(12)14-10(13)18/h2-5H,1H3,(H6,12,13,14,15,16,18,19)
InChIKey
CTMGRMBHPWLHJP-UHFFFAOYSA-N
Compound name
methyl 2-[[(Z)-[amino-(carbamoylamino)methylidene]carbamoyl]sulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

343.05865 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06593 172.2
[M+Na]+ 366.04787 175.4
[M-H]- 342.05137 175.7
[M+NH4]+ 361.09247 183.4
[M+K]+ 382.02181 174.8
[M+H-H2O]+ 326.05591 163.5
[M+HCOO]- 388.05685 192.2
[M+CH3COO]- 402.07250 218.0
[M+Na-2H]- 364.03332 173.9
[M]+ 343.05810 171.6
[M]- 343.05920 171.6
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.