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

142
Patents

180.99306 Da
Monoisotopic Mass

3.2
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

No literature data available for this compound.

Patent stripe

patents stripe