CID 4322724

21211-62-1

Structural Information

Molecular Formula
C15H18N2O2
SMILES
CC1=C(NC(=C1C)C=O)CC2=C(C(=C(N2)C=O)C)C
InChI
InChI=1S/C15H18N2O2/c1-8-10(3)14(6-18)16-12(8)5-13-9(2)11(4)15(7-19)17-13/h6-7,16-17H,5H2,1-4H3
InChIKey
CGQYPCRRAIAKLE-UHFFFAOYSA-N
Compound name
5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.13684 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.14412 158.9
[M+Na]+ 281.12606 170.8
[M-H]- 257.12956 162.4
[M+NH4]+ 276.17066 176.7
[M+K]+ 297.10000 165.1
[M+H-H2O]+ 241.13410 152.7
[M+HCOO]- 303.13504 181.1
[M+CH3COO]- 317.15069 194.8
[M+Na-2H]- 279.11151 157.3
[M]+ 258.13629 162.5
[M]- 258.13739 162.5
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