CID 4817

Pifithrin-alpha

Structural Information

Molecular Formula
C16H18N2OS
SMILES
CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N
InChI
InChI=1S/C16H18N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h6-9,17H,2-5,10H2,1H3
InChIKey
OLTZHXYLLRJLST-UHFFFAOYSA-N
Compound name
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

484
References

271
Patents

286.11398 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12126 165.0
[M+Na]+ 309.10320 172.7
[M-H]- 285.10670 171.3
[M+NH4]+ 304.14780 182.6
[M+K]+ 325.07714 167.1
[M+H-H2O]+ 269.11124 157.9
[M+HCOO]- 331.11218 180.7
[M+CH3COO]- 345.12783 176.3
[M+Na-2H]- 307.08865 165.2
[M]+ 286.11343 164.6
[M]- 286.11453 164.6
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