CID 3850136

5-chloro-2-isocyanatobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

177.9934 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.00068 135.6
[M+Na]+ 200.98262 148.1
[M-H]- 176.98612 140.6
[M+NH4]+ 196.02722 155.1
[M+K]+ 216.95656 143.6
[M+H-H2O]+ 160.99066 124.2
[M+HCOO]- 222.99160 155.4
[M+CH3COO]- 237.00725 194.8
[M+Na-2H]- 198.96807 142.4
[M]+ 177.99285 133.5
[M]- 177.99395 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

patents stripe