CID 135483959

Nsc647083

Structural Information

Molecular Formula
C20H26ClN6O2S
SMILES
CC1=C(SC(=N1)NNC(=O)C)/C(=N/NC(=O)C[N+](C)(C)C)/C=C/C2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H25ClN6O2S/c1-13-19(30-20(22-13)26-23-14(2)28)17(24-25-18(29)12-27(3,4)5)11-8-15-6-9-16(21)10-7-15/h6-11H,12H2,1-5H3,(H2-,22,23,24,25,26,28,29)/p+1/b11-8+
InChIKey
YIANCDHJEWJQQF-DHZHZOJOSA-O
Compound name
[2-[(2E)-2-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-chlorophenyl)prop-2-enylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.15265 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.15993 205.8
[M+Na]+ 472.14187 209.2
[M-H]- 448.14537 213.7
[M+NH4]+ 467.18647 216.2
[M+K]+ 488.11581 198.7
[M+H-H2O]+ 432.14991 199.6
[M+HCOO]- 494.15085 221.6
[M+CH3COO]- 508.16650 236.2
[M+Na-2H]- 470.12732 208.1
[M]+ 449.15210 208.9
[M]- 449.15320 208.9
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.