CID 801538

409353-81-7

Structural Information

Molecular Formula
C14H13NO3
SMILES
CC1=CC(=C(N1C2=CC3=C(C=C2)OCO3)C)C=O
InChI
InChI=1S/C14H13NO3/c1-9-5-11(7-16)10(2)15(9)12-3-4-13-14(6-12)18-8-17-13/h3-7H,8H2,1-2H3
InChIKey
QPFVKFZJNJFLCL-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

243.08954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09682 152.3
[M+Na]+ 266.07876 163.2
[M-H]- 242.08226 161.1
[M+NH4]+ 261.12336 171.0
[M+K]+ 282.05270 162.0
[M+H-H2O]+ 226.08680 146.9
[M+HCOO]- 288.08774 174.3
[M+CH3COO]- 302.10339 166.7
[M+Na-2H]- 264.06421 155.6
[M]+ 243.08899 157.3
[M]- 243.09009 157.3
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

No patent data available for this compound.