CID 60150282

4-(isocyanatomethyl)benzonitrile

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1=CC(=CC=C1CN=C=O)C#N
InChI
InChI=1S/C9H6N2O/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4H,6H2
InChIKey
BBTZABNGCRVJCS-UHFFFAOYSA-N
Compound name
4-(isocyanatomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

158.04802 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.055296 133.1
[M+Na]+ 181.037238 143.6
[M-H]- 157.040744 137.7
[M+NH4]+ 176.081843 152.3
[M+K]+ 197.011178 140.7
[M+H-H2O]+ 141.045280 120.5
[M+HCOO]- 203.046221 156.7
[M+CH3COO]- 217.061871 193.1
[M+Na-2H]- 179.022686 140.6
[M]+ 158.04747142 129.2
[M]- 158.04856858 129.2
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