CID 66671586

1246247-72-2

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC1=CC(=CC(=C1CN(C)C(=O)OC(C)(C)C)C)C(=O)O
InChI
InChI=1S/C16H23NO4/c1-10-7-12(14(18)19)8-11(2)13(10)9-17(6)15(20)21-16(3,4)5/h7-8H,9H2,1-6H3,(H,18,19)
InChIKey
JMUMAYPAXKMJPU-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

293.16272 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 167.6
[M+Na]+ 316.15194 174.1
[M-H]- 292.15544 171.6
[M+NH4]+ 311.19654 183.4
[M+K]+ 332.12588 173.8
[M+H-H2O]+ 276.15998 161.6
[M+HCOO]- 338.16092 187.6
[M+CH3COO]- 352.17657 208.4
[M+Na-2H]- 314.13739 167.9
[M]+ 293.16217 172.3
[M]- 293.16327 172.3
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