CID 16768912

2-isocyanato-5-methylbenzonitrile

Structural Information

Molecular Formula
C9H6N2O
SMILES
CC1=CC(=C(C=C1)N=C=O)C#N
InChI
InChI=1S/C9H6N2O/c1-7-2-3-9(11-6-12)8(4-7)5-10/h2-4H,1H3
InChIKey
UHCMDRMRFYQMGT-UHFFFAOYSA-N
Compound name
2-isocyanato-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

158.04802 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05530 134.7
[M+Na]+ 181.03724 147.3
[M+NH4]+ 176.08184 139.7
[M+K]+ 197.01118 137.4
[M-H]- 157.04074 130.3
[M+Na-2H]- 179.02269 139.5
[M]+ 158.04747 134.4
[M]- 158.04857 134.4
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