CID 3072504

142744-17-0

Structural Information

Molecular Formula
C16H21N5O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C(=C2)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H21N5O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10,17H2,1-2H3
InChIKey
HAFSYIUXFNUVMN-UHFFFAOYSA-N
Compound name
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.12634 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13362 191.1
[M+Na]+ 418.11556 192.6
[M-H]- 394.11906 198.4
[M+NH4]+ 413.16016 199.9
[M+K]+ 434.08950 182.0
[M+H-H2O]+ 378.12360 190.1
[M+HCOO]- 440.12454 212.6
[M+CH3COO]- 454.14019 218.6
[M+Na-2H]- 416.10101 195.4
[M]+ 395.12579 190.4
[M]- 395.12689 190.4
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

No patent data available for this compound.