CID 114548

Einecs 237-013-8

Structural Information

Molecular Formula
C16H20N2O3S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(CN2C3=C(CCCC3)SC2=N)O
InChI
InChI=1S/C16H20N2O3S2/c1-23(20,21)12-8-6-11(7-9-12)14(19)10-18-13-4-2-3-5-15(13)22-16(18)17/h6-9,14,17,19H,2-5,10H2,1H3
InChIKey
JOBSHVWSLVXORP-UHFFFAOYSA-N
Compound name
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylsulfonylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.09152 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09880 178.6
[M+Na]+ 375.08074 185.8
[M-H]- 351.08424 182.9
[M+NH4]+ 370.12534 192.9
[M+K]+ 391.05468 179.5
[M+H-H2O]+ 335.08878 172.9
[M+HCOO]- 397.08972 186.5
[M+CH3COO]- 411.10537 208.2
[M+Na-2H]- 373.06619 179.2
[M]+ 352.09097 179.2
[M]- 352.09207 179.2
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.