CID 11355629

4-(3-oxoprop-1-en-1-yl)benzonitrile

Structural Information

Molecular Formula
C10H7NO
SMILES
C1=CC(=CC=C1/C=C/C=O)C#N
InChI
InChI=1S/C10H7NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h1-7H/b2-1+
InChIKey
RYMCARXOHQPZAX-OWOJBTEDSA-N
Compound name
4-[(E)-3-oxoprop-1-enyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

157.05276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.060036 133.5
[M+Na]+ 180.041978 144.3
[M-H]- 156.045484 137.0
[M+NH4]+ 175.086583 152.6
[M+K]+ 196.015918 140.3
[M+H-H2O]+ 140.050020 121.6
[M+HCOO]- 202.050961 154.7
[M+CH3COO]- 216.066611 189.0
[M+Na-2H]- 178.027426 140.0
[M]+ 157.05221142 129.1
[M]- 157.05330858 129.1
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