CID 6881351

307975-52-6

Structural Information

Molecular Formula
C25H22ClN5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C(=C/C3=CC=CO3)/C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22ClN5O2S/c1-17-5-11-21(12-6-17)31-24(19-7-9-20(26)10-8-19)29-30-25(31)34-16-23(32)28-27-15-18(2)14-22-4-3-13-33-22/h3-15H,16H2,1-2H3,(H,28,32)/b18-14+,27-15+
InChIKey
OTHORIOQVUKUKJ-SZNNBBDXSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.1183 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.12558 221.1
[M+Na]+ 514.10752 230.0
[M-H]- 490.11102 233.5
[M+NH4]+ 509.15212 228.1
[M+K]+ 530.08146 222.9
[M+H-H2O]+ 474.11556 210.7
[M+HCOO]- 536.11650 235.6
[M+CH3COO]- 550.13215 229.8
[M+Na-2H]- 512.09297 217.5
[M]+ 491.11775 229.7
[M]- 491.11885 229.7
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.