CID 4389804

1-chloro-5-isocyanato-2,4-dimethoxybenzene

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
COC1=CC(=C(C=C1N=C=O)Cl)OC
InChI
InChI=1S/C9H8ClNO3/c1-13-8-4-9(14-2)7(11-5-12)3-6(8)10/h3-4H,1-2H3
InChIKey
COSVEXSXJCUYOT-UHFFFAOYSA-N
Compound name
1-chloro-5-isocyanato-2,4-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

224
Patents

213.01927 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.02655 139.2
[M+Na]+ 236.00849 150.3
[M-H]- 212.01199 145.1
[M+NH4]+ 231.05309 159.9
[M+K]+ 251.98243 147.7
[M+H-H2O]+ 196.01653 134.2
[M+HCOO]- 258.01747 162.9
[M+CH3COO]- 272.03312 189.7
[M+Na-2H]- 233.99394 145.8
[M]+ 213.01872 146.3
[M]- 213.01982 146.3
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