CID 3072515

Brn 5841483

Structural Information

Molecular Formula
C23H24N6O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NC3=CC=CC=C3C#N
InChI
InChI=1S/C23H24N6O5S/c1-27(2)14-17-7-8-18(34-17)15-35-10-9-25-20-11-21(23(29(32)33)12-22(20)28(30)31)26-19-6-4-3-5-16(19)13-24/h3-8,11-12,25-26H,9-10,14-15H2,1-2H3
InChIKey
MVJGXHDGHVCSQW-UHFFFAOYSA-N
Compound name
2-[5-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2,4-dinitroanilino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.1529 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.16018 231.7
[M+Na]+ 519.14212 233.7
[M-H]- 495.14562 239.1
[M+NH4]+ 514.18672 235.0
[M+K]+ 535.11606 222.1
[M+H-H2O]+ 479.15016 221.7
[M+HCOO]- 541.15110 247.8
[M+CH3COO]- 555.16675 243.6
[M+Na-2H]- 517.12757 233.1
[M]+ 496.15235 226.2
[M]- 496.15345 226.2
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.