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

11
Patents

287.11575 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 164.9
[M+Na]+ 310.104968 171.5
[M-H]- 286.108474 168.2
[M+NH4]+ 305.149573 180.8
[M+K]+ 326.078908 169.2
[M+H-H2O]+ 270.113010 158.7
[M+HCOO]- 332.113951 184.2
[M+CH3COO]- 346.129601 201.4
[M+Na-2H]- 308.090416 169.9
[M]+ 287.11520142 166.7
[M]- 287.11629858 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe