CID 377208

Nsc658438

Structural Information

Molecular Formula
C17H20N2O3S2
SMILES
CN1C2=C(C=C(C=C2)C(=O)CSC(=S)N3CCCCCC3)OC1=O
InChI
InChI=1S/C17H20N2O3S2/c1-18-13-7-6-12(10-15(13)22-16(18)21)14(20)11-24-17(23)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11H2,1H3
InChIKey
YEXQQFPGCAQANB-UHFFFAOYSA-N
Compound name
[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoethyl] azepane-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.09152 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09880 184.1
[M+Na]+ 387.08074 189.8
[M-H]- 363.08424 190.2
[M+NH4]+ 382.12534 195.3
[M+K]+ 403.05468 190.0
[M+H-H2O]+ 347.08878 177.2
[M+HCOO]- 409.08972 190.6
[M+CH3COO]- 423.10537 192.6
[M+Na-2H]- 385.06619 180.6
[M]+ 364.09097 184.2
[M]- 364.09207 184.2
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.