CID 4513

Acinon

Structural Information

Molecular Formula
C12H21N5O2S2
SMILES
CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C
InChI
InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
InChIKey
SGXXNSQHWDMGGP-UHFFFAOYSA-N
Compound name
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

371
References

22188
Patents

331.11368 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12096 170.6
[M+Na]+ 354.10290 173.1
[M-H]- 330.10640 172.9
[M+NH4]+ 349.14750 183.9
[M+K]+ 370.07684 165.0
[M+H-H2O]+ 314.11094 166.0
[M+HCOO]- 376.11188 185.4
[M+CH3COO]- 390.12753 210.4
[M+Na-2H]- 352.08835 171.9
[M]+ 331.11313 170.8
[M]- 331.11423 170.8
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