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

35
Patents

181.02943 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 133.5
[M+Na]+ 204.01865 144.7
[M-H]- 180.02215 139.4
[M+NH4]+ 199.06325 155.6
[M+K]+ 219.99259 141.1
[M+H-H2O]+ 164.02669 128.9
[M+HCOO]- 226.02763 156.7
[M+CH3COO]- 240.04328 185.6
[M+Na-2H]- 202.00410 140.0
[M]+ 181.02888 137.6
[M]- 181.02998 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