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
4
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 168.7
[M+Na]+ 359.01872 174.3
[M-H]- 335.02222 170.7
[M+NH4]+ 354.06332 180.7
[M+K]+ 374.99266 171.3
[M+H-H2O]+ 319.02676 162.1
[M+HCOO]- 381.02770 181.4
[M+CH3COO]- 395.04335 208.7
[M+Na-2H]- 357.00417 171.1
[M]+ 336.02895 172.2
[M]- 336.03005 172.2
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.