CID 129917227

2-isocyanato-3-methoxybenzonitrile

Structural Information

Molecular Formula
C9H6N2O2
SMILES
COC1=CC=CC(=C1N=C=O)C#N
InChI
InChI=1S/C9H6N2O2/c1-13-8-4-2-3-7(5-10)9(8)11-6-12/h2-4H,1H3
InChIKey
KKSFGIMZSUDAKX-UHFFFAOYSA-N
Compound name
2-isocyanato-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.04292 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05020 134.9
[M+Na]+ 197.03214 146.0
[M-H]- 173.03564 139.9
[M+NH4]+ 192.07674 153.7
[M+K]+ 213.00608 143.9
[M+H-H2O]+ 157.04018 122.3
[M+HCOO]- 219.04112 158.7
[M+CH3COO]- 233.05677 195.9
[M+Na-2H]- 195.01759 141.8
[M]+ 174.04237 132.6
[M]- 174.04347 132.6
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

No patent data available for this compound.