CID 2778731

4-(1,3-dioxolan-2-yl)benzene-1-carbothioamide

Structural Information

Molecular Formula
C10H11NO2S
SMILES
C1COC(O1)C2=CC=C(C=C2)C(=S)N
InChI
InChI=1S/C10H11NO2S/c11-9(14)7-1-3-8(4-2-7)10-12-5-6-13-10/h1-4,10H,5-6H2,(H2,11,14)
InChIKey
HIAHUZPFVWVKOR-UHFFFAOYSA-N
Compound name
4-(1,3-dioxolan-2-yl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

209.05106 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05834 145.1
[M+Na]+ 232.04028 152.1
[M-H]- 208.04378 152.8
[M+NH4]+ 227.08488 163.0
[M+K]+ 248.01422 151.2
[M+H-H2O]+ 192.04832 139.4
[M+HCOO]- 254.04926 162.0
[M+CH3COO]- 268.06491 184.0
[M+Na-2H]- 230.02573 147.0
[M]+ 209.05051 144.5
[M]- 209.05161 144.5
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

patents stripe