CID 9883333

Chembl1907165

Structural Information

Molecular Formula
C13H22N4O3S
SMILES
CN=C(C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
InChI
InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5H,6-10H2,1-3H3,(H,14,15)
InChIKey
SYNOVMDJYWJCON-UHFFFAOYSA-N
Compound name
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-methyl-2-nitroethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2029
References

17845
Patents

314.14127 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.148546 175.9
[M+Na]+ 337.130488 178.7
[M-H]- 313.133994 182.0
[M+NH4]+ 332.175093 190.6
[M+K]+ 353.104428 174.2
[M+H-H2O]+ 297.138530 171.8
[M+HCOO]- 359.139471 198.6
[M+CH3COO]- 373.155121 210.8
[M+Na-2H]- 335.115936 178.5
[M]+ 314.14072142 179.4
[M]- 314.14181858 179.4
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