CID 3083688

Vanilloylglycine

Structural Information

Molecular Formula
C10H11NO5
SMILES
COC1=C(C=CC(=C1)C(=O)NCC(=O)O)O
InChI
InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)
InChIKey
LOODYTDRRBLQNH-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

225.06372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 145.8
[M+Na]+ 248.05294 152.5
[M-H]- 224.05644 147.1
[M+NH4]+ 243.09754 162.2
[M+K]+ 264.02688 151.2
[M+H-H2O]+ 208.06098 139.7
[M+HCOO]- 270.06192 167.4
[M+CH3COO]- 284.07757 186.5
[M+Na-2H]- 246.03839 148.9
[M]+ 225.06317 146.7
[M]- 225.06427 146.7
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

patents stripe