CID 5214895

3-isocyanatobenzoyl chloride

Structural Information

Molecular Formula
C8H4ClNO2
SMILES
C1=CC(=CC(=C1)N=C=O)C(=O)Cl
InChI
InChI=1S/C8H4ClNO2/c9-8(12)6-2-1-3-7(4-6)10-5-11/h1-4H
InChIKey
WBLVOWAHPPPNLF-UHFFFAOYSA-N
Compound name
3-isocyanatobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

180.99306 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.000336 131.7
[M+Na]+ 203.982278 141.5
[M-H]- 179.985784 137.2
[M+NH4]+ 199.026883 153.0
[M+K]+ 219.956218 138.4
[M+H-H2O]+ 163.990320 126.8
[M+HCOO]- 225.991261 154.7
[M+CH3COO]- 240.006911 182.3
[M+Na-2H]- 201.967726 139.0
[M]+ 180.99251142 134.9
[M]- 180.99360858 134.9
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