CID 4537095

1,5-bis(benzo[d]thiazol-2-ylthio)pentane

Structural Information

Molecular Formula
C19H18N2S4
SMILES
C1=CC=C2C(=C1)N=C(S2)SCCCCCSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H18N2S4/c1(6-12-22-18-20-14-8-2-4-10-16(14)24-18)7-13-23-19-21-15-9-3-5-11-17(15)25-19/h2-5,8-11H,1,6-7,12-13H2
InChIKey
IQXAYKYEQRFGED-UHFFFAOYSA-N
Compound name
2-[5-(1,3-benzothiazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.03528 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.04256 184.9
[M+Na]+ 425.02450 199.3
[M-H]- 401.02800 190.3
[M+NH4]+ 420.06910 200.9
[M+K]+ 440.99844 189.4
[M+H-H2O]+ 385.03254 181.5
[M+HCOO]- 447.03348 189.3
[M+CH3COO]- 461.04913 195.1
[M+Na-2H]- 423.00995 186.5
[M]+ 402.03473 191.8
[M]- 402.03583 191.8
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