CID 336157

75472-28-5

Structural Information

Molecular Formula
C24H18N4S3
SMILES
C1=CC=C2C(=C1)N=C(S2)CN(CC3=NC4=CC=CC=C4S3)CC5=NC6=CC=CC=C6S5
InChI
InChI=1S/C24H18N4S3/c1-4-10-19-16(7-1)25-22(29-19)13-28(14-23-26-17-8-2-5-11-20(17)30-23)15-24-27-18-9-3-6-12-21(18)31-24/h1-12H,13-15H2
InChIKey
RYQOCRNXHKYKNY-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-N,N-bis(1,3-benzothiazol-2-ylmethyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

458.06937 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.07665 200.2
[M+Na]+ 481.05859 216.3
[M-H]- 457.06209 212.3
[M+NH4]+ 476.10319 216.2
[M+K]+ 497.03253 208.8
[M+H-H2O]+ 441.06663 196.7
[M+HCOO]- 503.06757 212.7
[M+CH3COO]- 517.08322 211.8
[M+Na-2H]- 479.04404 202.4
[M]+ 458.06882 211.6
[M]- 458.06992 211.6
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

patents stripe