CID 139597267

1418095-27-8

Structural Information

Molecular Formula
C10H13ClN4O5S
SMILES
C1=CC(=NC=C1CN(CCS(=O)(=O)O)C(=O)NC(=O)N)Cl
InChI
InChI=1S/C10H13ClN4O5S/c11-8-2-1-7(5-13-8)6-15(3-4-21(18,19)20)10(17)14-9(12)16/h1-2,5H,3-4,6H2,(H,18,19,20)(H3,12,14,16,17)
InChIKey
UCZRQNICFJGZAI-UHFFFAOYSA-N
Compound name
2-[carbamoylcarbamoyl-[(6-chloropyridin-3-yl)methyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

336.0295 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.03678 170.0
[M+Na]+ 359.01872 176.0
[M+NH4]+ 354.06332 173.3
[M+K]+ 374.99266 173.0
[M-H]- 335.02222 168.2
[M+Na-2H]- 357.00417 172.1
[M]+ 336.02895 170.3
[M]- 336.03005 170.3
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.