CID 119947

28395-76-8

Structural Information

Molecular Formula
C8H6ClNO2
SMILES
COC1=C(C=C(C=C1)N=C=O)Cl
InChI
InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3
InChIKey
XYRDQHNCDBDNSF-UHFFFAOYSA-N
Compound name
2-chloro-4-isocyanato-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

229
Patents

183.00871 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.01599 132.3
[M+Na]+ 205.99793 143.0
[M-H]- 182.00143 138.1
[M+NH4]+ 201.04253 154.0
[M+K]+ 221.97187 140.1
[M+H-H2O]+ 166.00597 127.5
[M+HCOO]- 228.00691 156.1
[M+CH3COO]- 242.02256 183.5
[M+Na-2H]- 203.98338 140.1
[M]+ 183.00816 137.2
[M]- 183.00926 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe