CID 2755929

117445-22-4

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
MQNHKLMHRZYTBZ-UHFFFAOYSA-N
Compound name
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

711
Patents

251.11575 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 156.8
[M+Na]+ 274.104968 162.6
[M-H]- 250.108474 159.1
[M+NH4]+ 269.149573 173.1
[M+K]+ 290.078908 161.3
[M+H-H2O]+ 234.113010 150.8
[M+HCOO]- 296.113951 177.3
[M+CH3COO]- 310.129601 193.5
[M+Na-2H]- 272.090416 160.5
[M]+ 251.11520142 158.3
[M]- 251.11629858 158.3
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