CID 87000

Einecs 241-248-1

Structural Information

Molecular Formula
C28H20N4S2
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C=C6)C
InChI
InChI=1S/C28H20N4S2/c1-17-3-13-23-25(15-17)33-27(29-23)19-5-9-21(10-6-19)31-32-22-11-7-20(8-12-22)28-30-24-14-4-18(2)16-26(24)34-28/h3-16H,1-2H3
InChIKey
OIWUWXCWLGMXKH-UHFFFAOYSA-N
Compound name
bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

476.11295 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.12023 214.3
[M+Na]+ 499.10217 228.7
[M-H]- 475.10567 230.5
[M+NH4]+ 494.14677 227.5
[M+K]+ 515.07611 219.4
[M+H-H2O]+ 459.11021 205.7
[M+HCOO]- 521.11115 233.2
[M+CH3COO]- 535.12680 225.5
[M+Na-2H]- 497.08762 216.0
[M]+ 476.11240 223.7
[M]- 476.11350 223.7
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