CID 2733323

4-isocyanatobenzoyl chloride

Structural Information

Molecular Formula
C8H4ClNO2
SMILES
C1=CC(=CC=C1C(=O)Cl)N=C=O
InChI
InChI=1S/C8H4ClNO2/c9-8(12)6-1-3-7(4-2-6)10-5-11/h1-4H
InChIKey
JZXYEMZTQVSTJC-UHFFFAOYSA-N
Compound name
4-isocyanatobenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

176
Patents

180.99306 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00034 131.7
[M+Na]+ 203.98228 141.5
[M-H]- 179.98578 137.2
[M+NH4]+ 199.02688 153.0
[M+K]+ 219.95622 138.4
[M+H-H2O]+ 163.99032 126.8
[M+HCOO]- 225.99126 154.7
[M+CH3COO]- 240.00691 182.3
[M+Na-2H]- 201.96773 139.0
[M]+ 180.99251 134.9
[M]- 180.99361 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

literature stripe

Patent stripe

patents stripe