CID 5387449

Nsc623735

Structural Information

Molecular Formula
C20H16N4O3S
SMILES
CC1=C(C(=CC=C1)C)N2C(=O)/C(=N\N)/C(C(=O)C2=O)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H16N4O3S/c1-10-6-5-7-11(2)16(10)24-19(26)15(23-21)14(17(25)20(24)27)18-22-12-8-3-4-9-13(12)28-18/h3-9,14H,21H2,1-2H3/b23-15-
InChIKey
ZAQWKRIDRLFICA-HAHDFKILSA-N
Compound name
(5Z)-4-(1,3-benzothiazol-2-yl)-1-(2,6-dimethylphenyl)-5-hydrazinylidenepiperidine-2,3,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.0943 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10158 193.4
[M+Na]+ 415.08352 204.7
[M-H]- 391.08702 203.8
[M+NH4]+ 410.12812 205.8
[M+K]+ 431.05746 197.7
[M+H-H2O]+ 375.09156 184.3
[M+HCOO]- 437.09250 211.2
[M+CH3COO]- 451.10815 204.2
[M+Na-2H]- 413.06897 192.1
[M]+ 392.09375 196.3
[M]- 392.09485 196.3
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.