CID 5747382

Brn 5837136

Structural Information

Molecular Formula
C16H22N6O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NN
InChI
InChI=1S/C16H22N6O5S/c1-20(2)9-11-3-4-12(27-11)10-28-6-5-18-13-7-14(19-17)16(22(25)26)8-15(13)21(23)24/h3-4,7-8,18-19H,5-6,9-10,17H2,1-2H3
InChIKey
PJCKCTODZPQSKT-UHFFFAOYSA-N
Compound name
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-hydrazinyl-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.13724 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14452 191.0
[M+Na]+ 433.12646 191.3
[M-H]- 409.12996 198.0
[M+NH4]+ 428.17106 198.7
[M+K]+ 449.10040 180.9
[M+H-H2O]+ 393.13450 189.4
[M+HCOO]- 455.13544 213.2
[M+CH3COO]- 469.15109 223.4
[M+Na-2H]- 431.11191 196.4
[M]+ 410.13669 189.4
[M]- 410.13779 189.4
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.