CID 7693

4-chlorophenyl isocyanate

Structural Information

Molecular Formula
C7H4ClNO
SMILES
C1=CC(=CC=C1N=C=O)Cl
InChI
InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
ADAKRBAJFHTIEW-UHFFFAOYSA-N
Compound name
1-chloro-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

8350
Patents

152.99814 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.00542 125.2
[M+Na]+ 175.98736 135.5
[M-H]- 151.99086 130.7
[M+NH4]+ 171.03196 147.8
[M+K]+ 191.96130 132.3
[M+H-H2O]+ 135.99540 120.5
[M+HCOO]- 197.99634 149.1
[M+CH3COO]- 212.01199 177.3
[M+Na-2H]- 173.97281 134.2
[M]+ 152.99759 127.9
[M]- 152.99869 127.9
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