CID 6449683

Brn 4630948

Structural Information

Molecular Formula
C29H25ClN6O4S2
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)N(C(=N2)CCNC3=CC=C(C=C3)Cl)C4=NN=C(S4)SCC(=O)NC5=CC=CC=C5)O
InChI
InChI=1S/C29H25ClN6O4S2/c1-40-24-16-18(7-12-23(24)37)15-22-27(39)36(25(33-22)13-14-31-20-10-8-19(30)9-11-20)28-34-35-29(42-28)41-17-26(38)32-21-5-3-2-4-6-21/h2-12,15-16,31,37H,13-14,17H2,1H3,(H,32,38)/b22-15+
InChIKey
XXNRCAQMSJGEHE-PXLXIMEGSA-N
Compound name
2-[[5-[(4E)-2-[2-(4-chloroanilino)ethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxoimidazol-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.10675 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.11403 237.6
[M+Na]+ 643.09597 245.0
[M-H]- 619.09947 248.3
[M+NH4]+ 638.14057 238.5
[M+K]+ 659.06991 235.6
[M+H-H2O]+ 603.10401 228.7
[M+HCOO]- 665.10495 243.0
[M+CH3COO]- 679.12060 242.8
[M+Na-2H]- 641.08142 232.9
[M]+ 620.10620 244.5
[M]- 620.10730 244.5
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.