CID 13238011

2-chloro-4-isothiocyanato-1-methoxybenzene

Structural Information

Molecular Formula
C8H6ClNOS
SMILES
COC1=C(C=C(C=C1)N=C=S)Cl
InChI
InChI=1S/C8H6ClNOS/c1-11-8-3-2-6(10-5-12)4-7(8)9/h2-4H,1H3
InChIKey
VEUNXTRDWRHQGO-UHFFFAOYSA-N
Compound name
2-chloro-4-isothiocyanato-1-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

198.98586 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.993136 136.5
[M+Na]+ 221.975078 147.1
[M-H]- 197.978584 142.4
[M+NH4]+ 217.019683 158.1
[M+K]+ 237.949018 142.7
[M+H-H2O]+ 181.983120 131.7
[M+HCOO]- 243.984061 154.5
[M+CH3COO]- 257.999711 185.2
[M+Na-2H]- 219.960526 140.8
[M]+ 198.98531142 141.8
[M]- 198.98640858 141.8
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