CID 4962327

1-(2,3-dihydro-1h-inden-5-yl)-2,5-dimethyl-1h-pyrrole-3-carbaldehyde

Structural Information

Molecular Formula
C16H17NO
SMILES
CC1=CC(=C(N1C2=CC3=C(CCC3)C=C2)C)C=O
InChI
InChI=1S/C16H17NO/c1-11-8-15(10-18)12(2)17(11)16-7-6-13-4-3-5-14(13)9-16/h6-10H,3-5H2,1-2H3
InChIKey
OMLYKAWORXAFAT-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

239.13101 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.13829 155.6
[M+Na]+ 262.12023 165.5
[M-H]- 238.12373 162.8
[M+NH4]+ 257.16483 177.1
[M+K]+ 278.09417 160.9
[M+H-H2O]+ 222.12827 149.2
[M+HCOO]- 284.12921 178.4
[M+CH3COO]- 298.14486 169.2
[M+Na-2H]- 260.10568 156.4
[M]+ 239.13046 157.2
[M]- 239.13156 157.2
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

patents stripe