CID 15743773

1-chloro-3-isothiocyanato-2-methoxybenzene

Structural Information

Molecular Formula
C8H6ClNOS
SMILES
COC1=C(C=CC=C1Cl)N=C=S
InChI
InChI=1S/C8H6ClNOS/c1-11-8-6(9)3-2-4-7(8)10-5-12/h2-4H,1H3
InChIKey
JEUPXKAOSGTVTR-UHFFFAOYSA-N
Compound name
1-chloro-3-isothiocyanato-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

198.98586 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.99314 136.5
[M+Na]+ 221.97508 147.1
[M-H]- 197.97858 142.4
[M+NH4]+ 217.01968 158.1
[M+K]+ 237.94902 142.7
[M+H-H2O]+ 181.98312 131.7
[M+HCOO]- 243.98406 154.5
[M+CH3COO]- 257.99971 185.2
[M+Na-2H]- 219.96053 140.8
[M]+ 198.98531 141.8
[M]- 198.98641 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