CID 2795371

5-(isothiocyanatomethyl)-1,3-benzodioxole

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1OC2=C(O1)C=C(C=C2)CN=C=S
InChI
InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
InChIKey
PUJWRDBPAFJUJW-UHFFFAOYSA-N
Compound name
5-(isothiocyanatomethyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

86
Patents

193.01974 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 137.3
[M+Na]+ 216.00896 147.0
[M-H]- 192.01246 145.0
[M+NH4]+ 211.05356 158.3
[M+K]+ 231.98290 146.4
[M+H-H2O]+ 176.01700 132.4
[M+HCOO]- 238.01794 157.8
[M+CH3COO]- 252.03359 183.2
[M+Na-2H]- 213.99441 144.0
[M]+ 193.01919 141.7
[M]- 193.02029 141.7
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