CID 98534678

Nsc270389

Structural Information

Molecular Formula
C12H15N5S3
SMILES
C/C(=N\NC(=S)N)/C=N/NC(=S)SCC1=CC=CC=C1
InChI
InChI=1S/C12H15N5S3/c1-9(15-16-11(13)18)7-14-17-12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,19)(H3,13,16,18)/b14-7+,15-9+
InChIKey
UTRNXMRQJSRDEF-YQRBWYBHSA-N
Compound name
benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.04895 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.05623 169.6
[M+Na]+ 348.03817 172.3
[M-H]- 324.04167 172.1
[M+NH4]+ 343.08277 182.5
[M+K]+ 364.01211 164.0
[M+H-H2O]+ 308.04621 160.0
[M+HCOO]- 370.04715 178.9
[M+CH3COO]- 384.06280 218.2
[M+Na-2H]- 346.02362 170.5
[M]+ 325.04840 166.0
[M]- 325.04950 166.0
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.