CID 2779081

147031-85-4

Structural Information

Molecular Formula
C9H9NO2S
SMILES
C1C(OC2=CC=CC=C2O1)C(=S)N
InChI
InChI=1S/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13)
InChIKey
ZOHVHNZPAGHKKO-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-benzodioxine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

195.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04268 137.9
[M+Na]+ 218.02462 145.2
[M-H]- 194.02812 143.1
[M+NH4]+ 213.06922 155.6
[M+K]+ 233.99856 144.4
[M+H-H2O]+ 178.03266 132.2
[M+HCOO]- 240.03360 152.7
[M+CH3COO]- 254.04925 150.7
[M+Na-2H]- 216.01007 143.7
[M]+ 195.03485 137.4
[M]- 195.03595 137.4
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