CID 3618050

40398-03-6

Structural Information

Molecular Formula
C8H6ClNO
SMILES
CC1=CC(=C(C=C1)Cl)N=C=O
InChI
InChI=1S/C8H6ClNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
InChIKey
VLYGFJNRCFKJOB-UHFFFAOYSA-N
Compound name
1-chloro-2-isocyanato-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
Patents

167.0138 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.021076 129.4
[M+Na]+ 190.003018 140.2
[M-H]- 166.006524 135.1
[M+NH4]+ 185.047623 151.8
[M+K]+ 205.976958 136.7
[M+H-H2O]+ 150.011060 124.8
[M+HCOO]- 212.012001 152.9
[M+CH3COO]- 226.027651 181.4
[M+Na-2H]- 187.988466 137.1
[M]+ 167.01325142 132.8
[M]- 167.01434858 132.8
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