CID 22349165

3-(n-boc-n-methylamino)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

251.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 155.6
[M+Na]+ 274.104968 161.6
[M-H]- 250.108474 159.5
[M+NH4]+ 269.149573 172.6
[M+K]+ 290.078908 161.8
[M+H-H2O]+ 234.113010 149.6
[M+HCOO]- 296.113951 176.7
[M+CH3COO]- 310.129601 196.9
[M+Na-2H]- 272.090416 158.7
[M]+ 251.11520142 158.4
[M]- 251.11629858 158.4
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