CID 24271373

1-chloro-4-isocyanato-5-methoxy-2-methylbenzene

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
CC1=CC(=C(C=C1Cl)OC)N=C=O
InChI
InChI=1S/C9H8ClNO2/c1-6-3-8(11-5-12)9(13-2)4-7(6)10/h3-4H,1-2H3
InChIKey
KZOBNHJOVQNKNI-UHFFFAOYSA-N
Compound name
1-chloro-4-isocyanato-5-methoxy-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.02435 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03163 137.1
[M+Na]+ 220.01357 151.5
[M+NH4]+ 215.05817 145.8
[M+K]+ 235.98751 144.2
[M-H]- 196.01707 140.0
[M+Na-2H]- 217.99902 144.6
[M]+ 197.02380 140.3
[M]- 197.02490 140.3
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