CID 61827995

1303931-49-8

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC1=C(C=CC(=C1)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C13H17NO4/c1-8-7-9(5-6-10(8)11(15)16)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey
LHSQHCPOOCZOOZ-UHFFFAOYSA-N
Compound name
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

251.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 157.0
[M+Na]+ 274.10497 166.3
[M+NH4]+ 269.14957 162.4
[M+K]+ 290.07891 163.2
[M-H]- 250.10847 156.4
[M+Na-2H]- 272.09042 160.5
[M]+ 251.11520 157.8
[M]- 251.11630 157.8
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

patents stripe