CID 28394662

7-isothiocyanato-3,4-dihydro-2h-1,5-benzodioxepine

Structural Information

Molecular Formula
C10H9NO2S
SMILES
C1COC2=C(C=C(C=C2)N=C=S)OC1
InChI
InChI=1S/C10H9NO2S/c14-7-11-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6H,1,4-5H2
InChIKey
ANICTJCZERDZGN-UHFFFAOYSA-N
Compound name
7-isothiocyanato-3,4-dihydro-2H-1,5-benzodioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.0354 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 140.1
[M+Na]+ 230.024618 145.7
[M-H]- 206.028124 147.9
[M+NH4]+ 225.069223 157.0
[M+K]+ 245.998558 149.5
[M+H-H2O]+ 190.032660 135.0
[M+HCOO]- 252.033601 157.2
[M+CH3COO]- 266.049251 152.8
[M+Na-2H]- 228.010066 146.9
[M]+ 207.03485142 139.0
[M]- 207.03594858 139.0
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

No patent data available for this compound.