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]+ 198.031626 136.5
[M+Na]+ 220.013568 147.7
[M-H]- 196.017074 142.4
[M+NH4]+ 215.058173 157.9
[M+K]+ 235.987508 144.5
[M+H-H2O]+ 180.021610 131.7
[M+HCOO]- 242.022551 159.9
[M+CH3COO]- 256.038201 187.7
[M+Na-2H]- 217.999016 143.0
[M]+ 197.02380142 142.1
[M]- 197.02489858 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