CID 5152198

2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C8H4ClF2NOS
SMILES
C1=CC(=C(C=C1N=C=S)Cl)OC(F)F
InChI
InChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-14)1-2-7(6)13-8(10)11/h1-3,8H
InChIKey
UPXFYVUFZDMGES-UHFFFAOYSA-N
Compound name
2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

234.96703 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.97431 140.1
[M+Na]+ 257.95625 150.4
[M-H]- 233.95975 143.1
[M+NH4]+ 253.00085 159.9
[M+K]+ 273.93019 145.6
[M+H-H2O]+ 217.96429 133.3
[M+HCOO]- 279.96523 155.0
[M+CH3COO]- 293.98088 191.5
[M+Na-2H]- 255.94170 142.3
[M]+ 234.96648 142.7
[M]- 234.96758 142.7
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