CID 4380229

124421-12-1

Structural Information

Molecular Formula
C9H8ClNO
SMILES
CC1=CC(=C(C(=C1)Cl)N=C=O)C
InChI
InChI=1S/C9H8ClNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
InChIKey
GRPKAFNBYGDGCX-UHFFFAOYSA-N
Compound name
1-chloro-2-isocyanato-3,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

181.02943 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 133.5
[M+Na]+ 204.018648 144.7
[M-H]- 180.022154 139.4
[M+NH4]+ 199.063253 155.6
[M+K]+ 219.992588 141.1
[M+H-H2O]+ 164.026690 128.9
[M+HCOO]- 226.027631 156.7
[M+CH3COO]- 240.043281 185.6
[M+Na-2H]- 202.004096 140.0
[M]+ 181.02888142 137.6
[M]- 181.02997858 137.6
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