CID 45083563

3-formyl-4-methylbenzonitrile

Structural Information

Molecular Formula
C9H7NO
SMILES
CC1=C(C=C(C=C1)C#N)C=O
InChI
InChI=1S/C9H7NO/c1-7-2-3-8(5-10)4-9(7)6-11/h2-4,6H,1H3
InChIKey
MIZNWKAQHCRHAK-UHFFFAOYSA-N
Compound name
3-formyl-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

145.05276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 128.5
[M+Na]+ 168.04198 140.1
[M-H]- 144.04548 132.6
[M+NH4]+ 163.08658 148.3
[M+K]+ 184.01592 137.1
[M+H-H2O]+ 128.05002 117.0
[M+HCOO]- 190.05096 149.9
[M+CH3COO]- 204.06661 188.7
[M+Na-2H]- 166.02743 135.0
[M]+ 145.05221 124.8
[M]- 145.05331 124.8
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