CID 579626

3,4-dimethyl-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C7H9NO
SMILES
CC1=CNC(=C1C)C=O
InChI
InChI=1S/C7H9NO/c1-5-3-8-7(4-9)6(5)2/h3-4,8H,1-2H3
InChIKey
LRJDGBKOYYAJJF-UHFFFAOYSA-N
Compound name
3,4-dimethyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

123.06841 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 122.7
[M+Na]+ 146.05763 132.7
[M-H]- 122.06113 124.4
[M+NH4]+ 141.10223 145.5
[M+K]+ 162.03157 130.5
[M+H-H2O]+ 106.06567 117.7
[M+HCOO]- 168.06661 146.3
[M+CH3COO]- 182.08226 168.7
[M+Na-2H]- 144.04308 127.9
[M]+ 123.06786 122.8
[M]- 123.06896 122.8
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