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

12
Patents

239.13101 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.138286 155.6
[M+Na]+ 262.120228 165.5
[M-H]- 238.123734 162.8
[M+NH4]+ 257.164833 177.1
[M+K]+ 278.094168 160.9
[M+H-H2O]+ 222.128270 149.2
[M+HCOO]- 284.129211 178.4
[M+CH3COO]- 298.144861 169.2
[M+Na-2H]- 260.105676 156.4
[M]+ 239.13046142 157.2
[M]- 239.13155858 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