CID 1891104

618879-85-9

Structural Information

Molecular Formula
C25H21N5OS3
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CS5
InChI
InChI=1S/C25H21N5OS3/c1-3-12-30-23(20-5-4-13-32-20)28-29-25(30)33-15-22(31)26-18-9-7-17(8-10-18)24-27-19-11-6-16(2)14-21(19)34-24/h3-11,13-14H,1,12,15H2,2H3,(H,26,31)
InChIKey
GCUGGAWFNPIEGG-UHFFFAOYSA-N
Compound name
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.09082 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.09810 208.2
[M+Na]+ 526.08004 222.6
[M+NH4]+ 521.12464 215.6
[M+K]+ 542.05398 213.8
[M-H]- 502.08354 215.2
[M+Na-2H]- 524.06549 216.5
[M]+ 503.09027 213.7
[M]- 503.09137 213.7
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.