CID 17040108

887242-59-3

Structural Information

Molecular Formula

C₁₆H₁₇NO₄

SMILES

CC(C)(C)OC(=O)NC1=CC2=CC=CC=C2C=C1C(=O)O

InChI

InChI=1S/C16H17NO4/c1-16(2,3)21-15(20)17-13-9-11-7-5-4-6-10(11)8-12(13)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)

InChIKey

PPCLHPCNVVTJAE-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 287.11575 Da
Monoisotopic Mass: 3.8
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]+	288.12303	164.9
[M+Na]+	310.10497	171.5
[M-H]-	286.10847	168.2
[M+NH4]+	305.14957	180.8
[M+K]+	326.07891	169.2
[M+H-H2O]+	270.11301	158.7
[M+HCOO]-	332.11395	184.2
[M+CH3COO]-	346.12960	201.4
[M+Na-2H]-	308.09042	169.9
[M]+	287.11520	166.7
[M]-	287.11630	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe