CID 9576150

Nsc 91047

Structural Information

Molecular Formula
C7H14N6S2
SMILES
CC/C(=N\NC(=S)N)/C(=N/NC(=S)N)/C
InChI
InChI=1S/C7H14N6S2/c1-3-5(11-13-7(9)15)4(2)10-12-6(8)14/h3H2,1-2H3,(H3,8,12,14)(H3,9,13,15)/b10-4+,11-5+
InChIKey
ROQOFQSOVQRQPW-ZVSIBQGLSA-N
Compound name
[(E)-[(2E)-2-(carbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.07214 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07942 153.3
[M+Na]+ 269.06136 155.3
[M-H]- 245.06486 153.7
[M+NH4]+ 264.10596 168.8
[M+K]+ 285.03530 151.7
[M+H-H2O]+ 229.06940 144.1
[M+HCOO]- 291.07034 167.8
[M+CH3COO]- 305.08599 209.7
[M+Na-2H]- 267.04681 151.6
[M]+ 246.07159 148.2
[M]- 246.07269 148.2
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.