CID 1598802

307975-53-7

Structural Information

Molecular Formula
C26H21ClN6O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C=C/C3=CC=CC=C3[N+](=O)[O-])C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H21ClN6O3S/c1-18-8-14-22(15-9-18)32-25(20-10-12-21(27)13-11-20)30-31-26(32)37-17-24(34)29-28-16-4-6-19-5-2-3-7-23(19)33(35)36/h2-16H,17H2,1H3,(H,29,34)/b6-4+,28-16+
InChIKey
JKLPDUHNSFDVJJ-RBGQVUTESA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.10846 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.11574 221.6
[M+Na]+ 555.09768 236.6
[M+NH4]+ 550.14228 226.7
[M+K]+ 571.07162 229.8
[M-H]- 531.10118 229.9
[M+Na-2H]- 553.08313 231.5
[M]+ 532.10791 226.5
[M]- 532.10901 226.5
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.