CID 129916679

4-chloro-2-isocyanatobenzonitrile

Structural Information

Molecular Formula
C8H3ClN2O
SMILES
C1=CC(=C(C=C1Cl)N=C=O)C#N
InChI
InChI=1S/C8H3ClN2O/c9-7-2-1-6(4-10)8(3-7)11-5-12/h1-3H
InChIKey
PVSMMSQPAKGIAL-UHFFFAOYSA-N
Compound name
4-chloro-2-isocyanatobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.9934 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.000676 135.6
[M+Na]+ 200.982618 148.1
[M-H]- 176.986124 140.6
[M+NH4]+ 196.027223 155.1
[M+K]+ 216.956558 143.6
[M+H-H2O]+ 160.990660 124.2
[M+HCOO]- 222.991601 155.4
[M+CH3COO]- 237.007251 194.8
[M+Na-2H]- 198.968066 142.4
[M]+ 177.99285142 133.5
[M]- 177.99394858 133.5
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.