CID 3047779

Napirimus

Structural Information

Molecular Formula
C17H13NO3
SMILES
CN1C=C(C=C1C(=O)O)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H13NO3/c1-18-10-12(9-15(18)17(20)21)16(19)14-8-4-6-11-5-2-3-7-13(11)14/h2-10H,1H3,(H,20,21)
InChIKey
CNUPQURTHORUGH-UHFFFAOYSA-N
Compound name
1-methyl-4-(naphthalene-1-carbonyl)pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

81
Patents

279.08954 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.096816 162.1
[M+Na]+ 302.078758 171.6
[M-H]- 278.082264 168.2
[M+NH4]+ 297.123363 178.8
[M+K]+ 318.052698 167.0
[M+H-H2O]+ 262.086800 154.6
[M+HCOO]- 324.087741 183.6
[M+CH3COO]- 338.103391 198.2
[M+Na-2H]- 300.064206 165.0
[M]+ 279.08899142 164.7
[M]- 279.09008858 164.7
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