CID 2735770

40397-90-8

Structural Information

Molecular Formula
C8H6ClNO
SMILES
CC1=C(C=CC=C1Cl)N=C=O
InChI
InChI=1S/C8H6ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
InChIKey
NGQMCUWZGVMILT-UHFFFAOYSA-N
Compound name
1-chloro-3-isocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

412
Patents

167.0138 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 129.9
[M+Na]+ 190.00302 144.6
[M+NH4]+ 185.04762 139.4
[M+K]+ 205.97696 136.8
[M-H]- 166.00652 133.3
[M+Na-2H]- 187.98847 138.4
[M]+ 167.01325 133.3
[M]- 167.01435 133.3
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