CID 4961259

2-(1h-pyrrol-1-yl)benzaldehyde

Structural Information

Molecular Formula
C11H9NO
SMILES
C1=CC=C(C(=C1)C=O)N2C=CC=C2
InChI
InChI=1S/C11H9NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-9H
InChIKey
BITJMALLHCGYKF-UHFFFAOYSA-N
Compound name
2-pyrrol-1-ylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

46
Patents

171.06842 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.075696 133.8
[M+Na]+ 194.057638 143.0
[M-H]- 170.061144 139.7
[M+NH4]+ 189.102243 154.6
[M+K]+ 210.031578 139.9
[M+H-H2O]+ 154.065680 126.8
[M+HCOO]- 216.066621 159.2
[M+CH3COO]- 230.082271 177.9
[M+Na-2H]- 192.043086 140.3
[M]+ 171.06787142 134.3
[M]- 171.06896858 134.3
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

patents stripe