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

39
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 132.6
[M+Na]+ 181.03724 143.9
[M-H]- 157.04074 137.7
[M+NH4]+ 176.08184 152.1
[M+K]+ 197.01118 141.2
[M+H-H2O]+ 141.04528 120.3
[M+HCOO]- 203.04622 156.2
[M+CH3COO]- 217.06187 194.1
[M+Na-2H]- 179.02269 139.5
[M]+ 158.04747 129.1
[M]- 158.04857 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

No literature data available for this compound.

Patent stripe

patents stripe