CID 10909695

4-formyl-3-methylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

145.05276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.060036 128.5
[M+Na]+ 168.041978 140.1
[M-H]- 144.045484 132.6
[M+NH4]+ 163.086583 148.3
[M+K]+ 184.015918 137.1
[M+H-H2O]+ 128.050020 117.0
[M+HCOO]- 190.050961 149.9
[M+CH3COO]- 204.066611 188.7
[M+Na-2H]- 166.027426 135.0
[M]+ 145.05221142 124.8
[M]- 145.05330858 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