CID 15441782

118896-48-3

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CN(C=N1)CC2=CC=C(N2)C=O
InChI
InChI=1S/C9H9N3O/c13-6-9-2-1-8(11-9)5-12-4-3-10-7-12/h1-4,6-7,11H,5H2
InChIKey
JXYMQLUDNFTXSH-UHFFFAOYSA-N
Compound name
5-(imidazol-1-ylmethyl)-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.07455 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 134.3
[M+Na]+ 198.06377 144.6
[M-H]- 174.06727 136.7
[M+NH4]+ 193.10837 153.3
[M+K]+ 214.03771 141.3
[M+H-H2O]+ 158.07181 126.2
[M+HCOO]- 220.07275 158.3
[M+CH3COO]- 234.08840 148.1
[M+Na-2H]- 196.04922 139.4
[M]+ 175.07400 135.5
[M]- 175.07510 135.5
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

No patent data available for this compound.