CID 1489213

4-(2-methylbenzoyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C13H11NO3
SMILES
CC1=CC=CC=C1C(=O)C2=CNC(=C2)C(=O)O
InChI
InChI=1S/C13H11NO3/c1-8-4-2-3-5-10(8)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)
InChIKey
OLUSALZBGKXLEB-UHFFFAOYSA-N
Compound name
4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

229.0739 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 149.5
[M+Na]+ 252.06312 157.2
[M-H]- 228.06662 152.9
[M+NH4]+ 247.10772 166.4
[M+K]+ 268.03706 153.4
[M+H-H2O]+ 212.07116 142.8
[M+HCOO]- 274.07210 169.8
[M+CH3COO]- 288.08775 185.0
[M+Na-2H]- 250.04857 150.9
[M]+ 229.07335 148.3
[M]- 229.07445 148.3
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