CID 2757224

Anthranilic acid, n-boc-3-methyl

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

CC1=C(C(=CC=C1)C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C13H17NO4/c1-8-6-5-7-9(11(15)16)10(8)14-12(17)18-13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)

InChIKey

DJOFSJDUMIIGMC-UHFFFAOYSA-N

Compound name

3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 251.11575 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.123026	156.0
[M+Na]+	274.104968	162.7
[M-H]-	250.108474	158.8
[M+NH4]+	269.149573	172.6
[M+K]+	290.078908	161.6
[M+H-H2O]+	234.113010	150.4
[M+HCOO]-	296.113951	176.6
[M+CH3COO]-	310.129601	194.7
[M+Na-2H]-	272.090416	159.1
[M]+	251.11520142	157.9
[M]-	251.11629858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe