CID 71751150

102273-13-2

Structural Information

Molecular Formula
C12H21N5O3S2
SMILES
CN/C(=C\[N+](=O)[O-])/NCCS(=O)CC1=CSC(=N1)CN(C)C
InChI
InChI=1S/C12H21N5O3S2/c1-13-11(6-17(18)19)14-4-5-22(20)9-10-8-21-12(15-10)7-16(2)3/h6,8,13-14H,4-5,7,9H2,1-3H3/b11-6+
InChIKey
TZKMWRJRDCJAFI-IZZDOVSWSA-N
Compound name
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

347.10858 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11586 174.6
[M+Na]+ 370.09780 176.6
[M-H]- 346.10130 176.9
[M+NH4]+ 365.14240 186.9
[M+K]+ 386.07174 168.9
[M+H-H2O]+ 330.10584 170.0
[M+HCOO]- 392.10678 188.7
[M+CH3COO]- 406.12243 212.2
[M+Na-2H]- 368.08325 175.3
[M]+ 347.10803 174.7
[M]- 347.10913 174.7
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.