CID 3434736

573669-54-2

Structural Information

Molecular Formula
C26H22N6OS2
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CSC4=NN=C(N4CC=C)C5=CC=CC=N5
InChI
InChI=1S/C26H22N6OS2/c1-3-14-32-24(21-6-4-5-13-27-21)30-31-26(32)34-16-23(33)28-19-10-8-18(9-11-19)25-29-20-12-7-17(2)15-22(20)35-25/h3-13,15H,1,14,16H2,2H3,(H,28,33)
InChIKey
JNLBZJIOBLXEOI-UHFFFAOYSA-N
Compound name
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.12964 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.13692 211.6
[M+Na]+ 521.11886 227.5
[M+NH4]+ 516.16346 218.1
[M+K]+ 537.09280 218.4
[M-H]- 497.12236 218.4
[M+Na-2H]- 519.10431 221.2
[M]+ 498.12909 216.8
[M]- 498.13019 216.8
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.