CID 17608663

928708-25-2

Structural Information

Molecular Formula
C15H15NO3
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)CC(=O)O)C)C=O
InChI
InChI=1S/C15H15NO3/c1-10-7-13(9-17)11(2)16(10)14-5-3-12(4-6-14)8-15(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKey
YQTMWRNKKFTTOK-UHFFFAOYSA-N
Compound name
2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

257.1052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11248 157.0
[M+Na]+ 280.09442 166.4
[M-H]- 256.09792 162.1
[M+NH4]+ 275.13902 174.1
[M+K]+ 296.06836 162.5
[M+H-H2O]+ 240.10246 150.1
[M+HCOO]- 302.10340 179.0
[M+CH3COO]- 316.11905 195.0
[M+Na-2H]- 278.07987 157.7
[M]+ 257.10465 159.7
[M]- 257.10575 159.7
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