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]+ 176.081826 134.3
[M+Na]+ 198.063768 144.6
[M-H]- 174.067274 136.7
[M+NH4]+ 193.108373 153.3
[M+K]+ 214.037708 141.3
[M+H-H2O]+ 158.071810 126.2
[M+HCOO]- 220.072751 158.3
[M+CH3COO]- 234.088401 148.1
[M+Na-2H]- 196.049216 139.4
[M]+ 175.07400142 135.5
[M]- 175.07509858 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.