CID 9555802

Nsc630365

Structural Information

Molecular Formula
C20H19ClN6O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)C/C(=N/NC(=O)C(=O)NN)/CCC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H19ClN6O3S/c21-12-5-7-13(8-6-12)23-17(28)10-9-14(26-27-20(30)19(29)25-22)11-18-24-15-3-1-2-4-16(15)31-18/h1-8H,9-11,22H2,(H,23,28)(H,25,29)(H,27,30)/b26-14+
InChIKey
JJVCUBLXFVLAPB-VULFUBBASA-N
Compound name
(4E)-5-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)-4-[(2-hydrazinyl-2-oxoacetyl)hydrazinylidene]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.09277 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.10005 203.6
[M+Na]+ 481.08199 208.0
[M-H]- 457.08549 210.8
[M+NH4]+ 476.12659 213.5
[M+K]+ 497.05593 202.8
[M+H-H2O]+ 441.09003 195.1
[M+HCOO]- 503.09097 220.3
[M+CH3COO]- 517.10662 240.1
[M+Na-2H]- 479.06744 205.7
[M]+ 458.09222 208.0
[M]- 458.09332 208.0
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

No patent data available for this compound.