CID 6399994

Nsc693329

Structural Information

Molecular Formula
C13H18N6S2
SMILES
C/C(=N\NC(=S)NC)/C(=N/NC(=S)NC)/C1=CC=CC=C1
InChI
InChI=1S/C13H18N6S2/c1-9(16-18-12(20)14-2)11(17-19-13(21)15-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,14,18,20)(H2,15,19,21)/b16-9+,17-11-
InChIKey
IIYWMJZKABJHJV-BZGNCICPSA-N
Compound name
1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

322.10342 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11070 172.9
[M+Na]+ 345.09264 174.4
[M-H]- 321.09614 177.1
[M+NH4]+ 340.13724 186.3
[M+K]+ 361.06658 169.6
[M+H-H2O]+ 305.10068 163.0
[M+HCOO]- 367.10162 189.1
[M+CH3COO]- 381.11727 222.5
[M+Na-2H]- 343.07809 174.2
[M]+ 322.10287 170.1
[M]- 322.10397 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe