CID 3072505

Brn 5836339

Structural Information

Molecular Formula
C17H23N5O5S
SMILES
CNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C
InChI
InChI=1S/C17H23N5O5S/c1-18-14-8-15(17(22(25)26)9-16(14)21(23)24)19-6-7-28-11-13-5-4-12(27-13)10-20(2)3/h4-5,8-9,18-19H,6-7,10-11H2,1-3H3
InChIKey
GUSIEDDJDIMRDC-UHFFFAOYSA-N
Compound name
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-4,6-dinitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.142 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14928 195.8
[M+Na]+ 432.13122 196.8
[M-H]- 408.13472 203.4
[M+NH4]+ 427.17582 204.3
[M+K]+ 448.10516 186.4
[M+H-H2O]+ 392.13926 194.6
[M+HCOO]- 454.14020 217.5
[M+CH3COO]- 468.15585 222.1
[M+Na-2H]- 430.11667 200.5
[M]+ 409.14145 196.3
[M]- 409.14255 196.3
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

No patent data available for this compound.