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

1
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

literature stripe

Patent stripe

patents stripe