CID 3072510

Brn 5840829

Structural Information

Molecular Formula
C23H27N5O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCC3=CC=CC=C3
InChI
InChI=1S/C23H27N5O5S/c1-26(2)15-18-8-9-19(33-18)16-34-11-10-24-20-12-21(25-14-17-6-4-3-5-7-17)23(28(31)32)13-22(20)27(29)30/h3-9,12-13,24-25H,10-11,14-16H2,1-2H3
InChIKey
ZXWMHVSJDRFKHN-UHFFFAOYSA-N
Compound name
3-N-benzyl-1-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

485.17328 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.18056 215.3
[M+Na]+ 508.16250 225.4
[M+NH4]+ 503.20710 220.5
[M+K]+ 524.13644 223.8
[M-H]- 484.16600 225.2
[M+Na-2H]- 506.14795 221.3
[M]+ 485.17273 219.5
[M]- 485.17383 219.5
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.