CID 22404457

1-chloro-3-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C8H6ClNO
SMILES
C1=CC(=CC(=C1)Cl)CN=C=O
InChI
InChI=1S/C8H6ClNO/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKey
JOZKKHBHVQMRHT-UHFFFAOYSA-N
Compound name
1-chloro-3-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

167.0138 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.021076 130.0
[M+Na]+ 190.003018 139.8
[M-H]- 166.006524 135.3
[M+NH4]+ 185.047623 152.0
[M+K]+ 205.976958 136.3
[M+H-H2O]+ 150.011060 125.1
[M+HCOO]- 212.012001 153.5
[M+CH3COO]- 226.027651 180.3
[M+Na-2H]- 187.988466 138.4
[M]+ 167.01325142 133.0
[M]- 167.01434858 133.0
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