CID 141856

4-isothiocyanato-1,2-dimethoxybenzene

Structural Information

Molecular Formula
C9H9NO2S
SMILES
COC1=C(C=C(C=C1)N=C=S)OC
InChI
InChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3
InChIKey
LHPZZVZPOZPDDB-UHFFFAOYSA-N
Compound name
4-isothiocyanato-1,2-dimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

273
Patents

195.0354 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 137.9
[M+Na]+ 218.024618 147.4
[M-H]- 194.028124 143.7
[M+NH4]+ 213.069223 158.7
[M+K]+ 233.998558 145.0
[M+H-H2O]+ 178.032660 131.7
[M+HCOO]- 240.033601 160.4
[M+CH3COO]- 254.049251 186.5
[M+Na-2H]- 216.010066 142.3
[M]+ 195.03485142 143.2
[M]- 195.03594858 143.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe