CID 3740826

743453-41-0

Structural Information

Molecular Formula
C9H10N2O6S2
SMILES
CSC1=C(C=C(C=C1)S(=O)(=O)NCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O6S2/c1-18-8-3-2-6(4-7(8)11(14)15)19(16,17)10-5-9(12)13/h2-4,10H,5H2,1H3,(H,12,13)
InChIKey
AWFSJCPMXCNXBR-UHFFFAOYSA-N
Compound name
2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.99802 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00530 159.5
[M+Na]+ 328.98724 164.4
[M-H]- 304.99074 161.0
[M+NH4]+ 324.03184 172.1
[M+K]+ 344.96118 155.6
[M+H-H2O]+ 288.99528 156.9
[M+HCOO]- 350.99622 171.6
[M+CH3COO]- 365.01187 192.0
[M+Na-2H]- 326.97269 164.2
[M]+ 305.99747 159.8
[M]- 305.99857 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.