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 136.5
[M+Na]+ 220.01357 147.7
[M-H]- 196.01707 142.4
[M+NH4]+ 215.05817 157.9
[M+K]+ 235.98751 144.5
[M+H-H2O]+ 180.02161 131.7
[M+HCOO]- 242.02255 159.9
[M+CH3COO]- 256.03820 187.7
[M+Na-2H]- 217.99902 143.0
[M]+ 197.02380 142.1
[M]- 197.02490 142.1
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