CID 170473

Einecs 255-240-0

Structural Information

Molecular Formula
C11H13NO6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(C(=O)O)NC(=O)OC
InChI
InChI=1S/C11H13NO6S/c1-7-3-5-8(6-4-7)19(16,17)9(10(13)14)12-11(15)18-2/h3-6,9H,1-2H3,(H,12,15)(H,13,14)
InChIKey
AFHMCCYRILDPQC-UHFFFAOYSA-N
Compound name
2-(methoxycarbonylamino)-2-(4-methylphenyl)sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

287.04636 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05364 159.6
[M+Na]+ 310.03558 165.4
[M-H]- 286.03908 161.9
[M+NH4]+ 305.08018 174.2
[M+K]+ 326.00952 163.9
[M+H-H2O]+ 270.04362 153.3
[M+HCOO]- 332.04456 175.0
[M+CH3COO]- 346.06021 195.7
[M+Na-2H]- 308.02103 161.2
[M]+ 287.04581 163.3
[M]- 287.04691 163.3
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

patents stripe