CID 9576149

2,3-octanedione, bis-n(sup 4)-methylthiosemicarbazone

Structural Information

Molecular Formula
C12H24N6S2
SMILES
CCCCC/C(=N\NC(=S)NC)/C(=N/NC(=S)NC)/C
InChI
InChI=1S/C12H24N6S2/c1-5-6-7-8-10(16-18-12(20)14-4)9(2)15-17-11(19)13-3/h5-8H2,1-4H3,(H2,13,17,19)(H2,14,18,20)/b15-9+,16-10+
InChIKey
YXTHZKXQORJILF-KAVGSWPWSA-N
Compound name
1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)octan-3-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1504 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15768 174.3
[M+Na]+ 339.13962 174.4
[M-H]- 315.14312 175.0
[M+NH4]+ 334.18422 187.9
[M+K]+ 355.11356 170.5
[M+H-H2O]+ 299.14766 164.4
[M+HCOO]- 361.14860 188.7
[M+CH3COO]- 375.16425 224.0
[M+Na-2H]- 337.12507 172.6
[M]+ 316.14985 172.9
[M]- 316.15095 172.9
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.