CID 486280

N,n'-bis[4-(1,3-benzothiazol-2-yl)phenyl]butanediamide

Structural Information

Molecular Formula
C30H22N4O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CCC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6S5
InChI
InChI=1S/C30H22N4O2S2/c35-27(31-21-13-9-19(10-14-21)29-33-23-5-1-3-7-25(23)37-29)17-18-28(36)32-22-15-11-20(12-16-22)30-34-24-6-2-4-8-26(24)38-30/h1-16H,17-18H2,(H,31,35)(H,32,36)
InChIKey
MFDWUSGMXAPYND-UHFFFAOYSA-N
Compound name
N,N'-bis[4-(1,3-benzothiazol-2-yl)phenyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.1184 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.12568 221.3
[M+Na]+ 557.10762 230.6
[M-H]- 533.11112 234.1
[M+NH4]+ 552.15222 229.8
[M+K]+ 573.08156 222.2
[M+H-H2O]+ 517.11566 213.5
[M+HCOO]- 579.11660 235.5
[M+CH3COO]- 593.13225 229.5
[M+Na-2H]- 555.09307 223.3
[M]+ 534.11785 228.1
[M]- 534.11895 228.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.