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]+ 252.12303 155.6
[M+Na]+ 274.10497 161.6
[M-H]- 250.10847 159.5
[M+NH4]+ 269.14957 172.6
[M+K]+ 290.07891 161.8
[M+H-H2O]+ 234.11301 149.6
[M+HCOO]- 296.11395 176.7
[M+CH3COO]- 310.12960 196.9
[M+Na-2H]- 272.09042 158.7
[M]+ 251.11520 158.4
[M]- 251.11630 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