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]+ 175.050196 134.9
[M+Na]+ 197.032138 146.0
[M-H]- 173.035644 139.9
[M+NH4]+ 192.076743 153.7
[M+K]+ 213.006078 143.9
[M+H-H2O]+ 157.040180 122.3
[M+HCOO]- 219.041121 158.7
[M+CH3COO]- 233.056771 195.9
[M+Na-2H]- 195.017586 141.8
[M]+ 174.04237142 132.6
[M]- 174.04346858 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.