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]+ 344.065926 172.2
[M+Na]+ 366.047868 175.4
[M-H]- 342.051374 175.7
[M+NH4]+ 361.092473 183.4
[M+K]+ 382.021808 174.8
[M+H-H2O]+ 326.055910 163.5
[M+HCOO]- 388.056851 192.2
[M+CH3COO]- 402.072501 218.0
[M+Na-2H]- 364.033316 173.9
[M]+ 343.05810142 171.6
[M]- 343.05919858 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.