CID 801500

409353-61-3

Structural Information

Molecular Formula
C15H15NO3
SMILES
CC1=CC(=C(N1C2=CC=CC(=C2C)C(=O)O)C)C=O
InChI
InChI=1S/C15H15NO3/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(10(14)2)15(18)19/h4-8H,1-3H3,(H,18,19)
InChIKey
LQCHZVZBSQAVDA-UHFFFAOYSA-N
Compound name
3-(3-formyl-2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

257.1052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11248 156.2
[M+Na]+ 280.09442 166.6
[M-H]- 256.09792 161.7
[M+NH4]+ 275.13902 173.7
[M+K]+ 296.06836 162.7
[M+H-H2O]+ 240.10246 149.7
[M+HCOO]- 302.10340 178.3
[M+CH3COO]- 316.11905 196.3
[M+Na-2H]- 278.07987 156.3
[M]+ 257.10465 159.4
[M]- 257.10575 159.4
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