CID 5388347

Nsc635128

Structural Information

Molecular Formula
C18H11ClN4O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3/C(=N/N)/C(=O)N(C(=O)C3=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H11ClN4O3S/c19-9-5-7-10(8-6-9)23-17(25)14(22-20)13(15(24)18(23)26)16-21-11-3-1-2-4-12(11)27-16/h1-8,13H,20H2/b22-14-
InChIKey
ZEWKEPCUNIRPFL-HMAPJEAMSA-N
Compound name
(5Z)-4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.02405 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.03133 191.8
[M+Na]+ 421.01327 203.9
[M-H]- 397.01677 202.0
[M+NH4]+ 416.05787 204.6
[M+K]+ 436.98721 196.1
[M+H-H2O]+ 381.02131 183.4
[M+HCOO]- 443.02225 205.7
[M+CH3COO]- 457.03790 202.7
[M+Na-2H]- 418.99872 191.6
[M]+ 398.02350 195.9
[M]- 398.02460 195.9
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.