CID 138703

4-ethyl-3,5-dimethyl-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C9H13NO
SMILES
CCC1=C(NC(=C1C)C=O)C
InChI
InChI=1S/C9H13NO/c1-4-8-6(2)9(5-11)10-7(8)3/h5,10H,4H2,1-3H3
InChIKey
VHIKIUXLJPZNCA-UHFFFAOYSA-N
Compound name
4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

151.09972 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.10700 131.3
[M+Na]+ 174.08894 141.4
[M-H]- 150.09244 133.1
[M+NH4]+ 169.13354 153.2
[M+K]+ 190.06288 138.6
[M+H-H2O]+ 134.09698 126.2
[M+HCOO]- 196.09792 154.2
[M+CH3COO]- 210.11357 176.0
[M+Na-2H]- 172.07439 134.7
[M]+ 151.09917 132.5
[M]- 151.10027 132.5
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