CID 3051953

Brn 1183008

Structural Information

Molecular Formula
C25H18ClN3S2
SMILES
C1=CC=C(C=C1)CC2=NC(=CS2)C3=CC=C(C=C3)NC4=NC(=CS4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H18ClN3S2/c26-20-10-6-18(7-11-20)23-16-31-25(29-23)27-21-12-8-19(9-13-21)22-15-30-24(28-22)14-17-4-2-1-3-5-17/h1-13,15-16H,14H2,(H,27,29)
InChIKey
CZEMMUYDWFBXBY-UHFFFAOYSA-N
Compound name
N-[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.06308 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.07036 205.7
[M+Na]+ 482.05230 218.1
[M-H]- 458.05580 220.3
[M+NH4]+ 477.09690 217.1
[M+K]+ 498.02624 207.8
[M+H-H2O]+ 442.06034 197.5
[M+HCOO]- 504.06128 217.9
[M+CH3COO]- 518.07693 216.1
[M+Na-2H]- 480.03775 203.6
[M]+ 459.06253 212.0
[M]- 459.06363 212.0
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.