CID 3055214

72126-78-4

Structural Information

Molecular Formula
C22H35N5O4S2
SMILES
CN(C)CC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C
InChI
InChI=1S/C22H35N5O4S2/c1-25(2)13-18-5-7-20(30-18)16-32-11-9-23-22(15-27(28)29)24-10-12-33-17-21-8-6-19(31-21)14-26(3)4/h5-8,15,23-24H,9-14,16-17H2,1-4H3
InChIKey
VTVSRHZKBPARSF-UHFFFAOYSA-N
Compound name
1-N,1-N'-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

497.21304 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.22032 224.9
[M+Na]+ 520.20226 224.7
[M-H]- 496.20576 233.8
[M+NH4]+ 515.24686 232.2
[M+K]+ 536.17620 218.5
[M+H-H2O]+ 480.21030 219.4
[M+HCOO]- 542.21124 241.5
[M+CH3COO]- 556.22689 245.6
[M+Na-2H]- 518.18771 224.7
[M]+ 497.21249 231.9
[M]- 497.21359 231.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe