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 227.4
[M+Na]+ 555.09768 232.1
[M-H]- 531.10118 237.4
[M+NH4]+ 550.14228 230.2
[M+K]+ 571.07162 219.1
[M+H-H2O]+ 515.10572 219.3
[M+HCOO]- 577.10666 241.1
[M+CH3COO]- 591.12231 241.8
[M+Na-2H]- 553.08313 228.6
[M]+ 532.10791 230.3
[M]- 532.10901 230.3
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.