CID 2446596

2-({[(2-methoxyethyl)carbamoyl]methyl}sulfanyl)benzoic acid

Structural Information

Molecular Formula
C12H15NO4S
SMILES
COCCNC(=O)CSC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H15NO4S/c1-17-7-6-13-11(14)8-18-10-5-3-2-4-9(10)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
GAOPNWVXKCJECB-UHFFFAOYSA-N
Compound name
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

269.07217 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 159.6
[M+Na]+ 292.06139 164.8
[M-H]- 268.06489 161.4
[M+NH4]+ 287.10599 175.1
[M+K]+ 308.03533 161.9
[M+H-H2O]+ 252.06943 152.6
[M+HCOO]- 314.07037 176.4
[M+CH3COO]- 328.08602 195.1
[M+Na-2H]- 290.04684 160.2
[M]+ 269.07162 163.3
[M]- 269.07272 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

literature stripe

Patent stripe

No patent data available for this compound.