CID 2757215

2-{[(tert-butoxy)carbonyl]amino}-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC1=CC(=C(C(=C1)C(=O)O)NC(=O)OC(C)(C)C)C
InChI
InChI=1S/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17)
InChIKey
ITWQZQYNZFDETR-UHFFFAOYSA-N
Compound name
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

265.1314 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 159.8
[M+Na]+ 288.120618 167.0
[M-H]- 264.124124 162.8
[M+NH4]+ 283.165223 176.2
[M+K]+ 304.094558 165.7
[M+H-H2O]+ 248.128660 154.3
[M+HCOO]- 310.129601 180.0
[M+CH3COO]- 324.145251 199.1
[M+Na-2H]- 286.106066 161.8
[M]+ 265.13085142 162.5
[M]- 265.13194858 162.5
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