CID 3599076

51952-99-9

Structural Information

Molecular Formula
C8H9NO2
SMILES
CC1=C(NC(=C1C)C=O)C=O
InChI
InChI=1S/C8H9NO2/c1-5-6(2)8(4-11)9-7(5)3-10/h3-4,9H,1-2H3
InChIKey
OBJSCIPKJZMQMD-UHFFFAOYSA-N
Compound name
3,4-dimethyl-1H-pyrrole-2,5-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

151.06332 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 128.4
[M+Na]+ 174.05254 139.1
[M-H]- 150.05604 130.3
[M+NH4]+ 169.09714 150.2
[M+K]+ 190.02648 136.5
[M+H-H2O]+ 134.06058 123.4
[M+HCOO]- 196.06152 152.1
[M+CH3COO]- 210.07717 174.1
[M+Na-2H]- 172.03799 132.4
[M]+ 151.06277 129.9
[M]- 151.06387 129.9
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