CID 3072506

Brn 5837330

Structural Information

Molecular Formula
C19H27N5O5S
SMILES
CCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C
InChI
InChI=1S/C19H27N5O5S/c1-4-7-20-16-10-17(19(24(27)28)11-18(16)23(25)26)21-8-9-30-13-15-6-5-14(29-15)12-22(2)3/h5-6,10-11,20-21H,4,7-9,12-13H2,1-3H3
InChIKey
JONYPUKQVRMTRD-UHFFFAOYSA-N
Compound name
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-1-N-propylbenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.17328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18056 208.3
[M+Na]+ 460.16250 212.3
[M+NH4]+ 455.20710 215.3
[M+K]+ 476.13644 218.8
[M-H]- 436.16600 203.5
[M+Na-2H]- 458.14795 202.5
[M]+ 437.17273 209.0
[M]- 437.17383 209.0
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.