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]+ 208.04268 141.3
[M+Na]+ 230.02462 152.1
[M-H]- 206.02812 146.6
[M+NH4]+ 225.06922 157.8
[M+K]+ 245.99856 149.9
[M+H-H2O]+ 190.03266 129.3
[M+HCOO]- 252.03360 153.7
[M+CH3COO]- 266.04925 153.3
[M+Na-2H]- 228.01007 148.1
[M]+ 207.03485 139.1
[M]- 207.03595 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.