CID 6478995

L367

Structural Information

Molecular Formula
C16H14ClN3S3
SMILES
CC1=NC(=NC=C1)SC/C=C/CSC2=NC3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C16H14ClN3S3/c1-11-6-7-18-15(19-11)21-8-2-3-9-22-16-20-13-10-12(17)4-5-14(13)23-16/h2-7,10H,8-9H2,1H3/b3-2+
InChIKey
WQBZRJRIFWZRHQ-NSCUHMNNSA-N
Compound name
5-chloro-2-[(E)-4-(4-methylpyrimidin-2-yl)sulfanylbut-2-enyl]sulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.00385 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.01113 177.0
[M+Na]+ 401.99307 190.4
[M-H]- 377.99657 181.0
[M+NH4]+ 397.03767 190.7
[M+K]+ 417.96701 180.2
[M+H-H2O]+ 362.00111 171.4
[M+HCOO]- 424.00205 179.3
[M+CH3COO]- 438.01770 187.3
[M+Na-2H]- 399.97852 177.0
[M]+ 379.00330 184.1
[M]- 379.00440 184.1
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

No patent data available for this compound.