CID 379213

51837-75-3

Structural Information

Molecular Formula
C10H9NO2S
SMILES
C1C(OC2=CC=CC=C2O1)CSC#N
InChI
InChI=1S/C10H9NO2S/c11-7-14-6-8-5-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-6H2
InChIKey
NIUTUCCPFPTZNP-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxin-3-ylmethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.0354 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 141.3
[M+Na]+ 230.024618 152.1
[M-H]- 206.028124 146.6
[M+NH4]+ 225.069223 157.8
[M+K]+ 245.998558 149.9
[M+H-H2O]+ 190.032660 129.3
[M+HCOO]- 252.033601 153.7
[M+CH3COO]- 266.049251 153.3
[M+Na-2H]- 228.010066 148.1
[M]+ 207.03485142 139.1
[M]- 207.03594858 139.1
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.