CID 72498

71085-96-6

Structural Information

Molecular Formula
C22H17N5OS4
SMILES
C1=CC=C2C(=C1)N(C(=S)S2)CN(CN3C4=CC=CC=C4SC3=S)NC(=O)C5=CC=NC=C5
InChI
InChI=1S/C22H17N5OS4/c28-20(15-9-11-23-12-10-15)24-25(13-26-16-5-1-3-7-18(16)31-21(26)29)14-27-17-6-2-4-8-19(17)32-22(27)30/h1-12H,13-14H2,(H,24,28)
InChIKey
FKYOAWYFVZWIKO-UHFFFAOYSA-N
Compound name
N',N'-bis[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]pyridine-4-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

495.0316 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.03888 208.1
[M+Na]+ 518.02082 221.6
[M-H]- 494.02432 216.2
[M+NH4]+ 513.06542 218.6
[M+K]+ 533.99476 210.7
[M+H-H2O]+ 478.02886 204.0
[M+HCOO]- 540.02980 213.0
[M+CH3COO]- 554.04545 216.4
[M+Na-2H]- 516.00627 212.0
[M]+ 495.03105 213.4
[M]- 495.03215 213.4
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