CID 9555334

Nsc 298137

Structural Information

Molecular Formula
C14H16N6O2S4
SMILES
CN(C(=S)/N=C/1\SS/C(=N\C(=S)N(C)C)/N1C2=CC=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C14H16N6O2S4/c1-17(2)11(23)15-13-19(9-5-7-10(8-6-9)20(21)22)14(26-25-13)16-12(24)18(3)4/h5-8H,1-4H3/b15-13-,16-14-
InChIKey
ZRPIUNXNSNJTNS-VMNXYWKNSA-N
Compound name
(3Z)-3-[(5Z)-5-(dimethylcarbamothioylimino)-4-(4-nitrophenyl)-1,2,4-dithiazolidin-3-ylidene]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.02176 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.02904 195.3
[M+Na]+ 451.01098 199.1
[M-H]- 427.01448 202.0
[M+NH4]+ 446.05558 205.0
[M+K]+ 466.98492 186.8
[M+H-H2O]+ 411.01902 189.4
[M+HCOO]- 473.01996 200.6
[M+CH3COO]- 487.03561 230.6
[M+Na-2H]- 448.99643 197.9
[M]+ 428.02121 191.7
[M]- 428.02231 191.7
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.