CID 16226911

1032039-85-2

Structural Information

Molecular Formula
C13H17NO6S
SMILES
COC1=CC=CC=C1C(=O)NC(CCS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C13H17NO6S/c1-20-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-21(2,18)19/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
DDTVYRVUEMUBRK-UHFFFAOYSA-N
Compound name
2-[(2-methoxybenzoyl)amino]-4-methylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07767 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.084946 168.3
[M+Na]+ 338.066888 173.1
[M-H]- 314.070394 170.1
[M+NH4]+ 333.111493 181.6
[M+K]+ 354.040828 171.2
[M+H-H2O]+ 298.074930 161.6
[M+HCOO]- 360.075871 183.0
[M+CH3COO]- 374.091521 202.3
[M+Na-2H]- 336.052336 168.9
[M]+ 315.07712142 172.8
[M]- 315.07821858 172.8
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.