CID 3072513

Brn 5840026

Structural Information

Molecular Formula
C22H25N5O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NC3=CC=CC=C3
InChI
InChI=1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3
InChIKey
GXKOKBLWYHLOTL-UHFFFAOYSA-N
Compound name
1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-3-N-phenylbenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.15765 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.16493 211.1
[M+Na]+ 494.14687 221.4
[M+NH4]+ 489.19147 216.5
[M+K]+ 510.12081 220.0
[M-H]- 470.15037 221.1
[M+Na-2H]- 492.13232 217.3
[M]+ 471.15710 215.4
[M]- 471.15820 215.4
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.