CID 3072501

Brn 5834442

Structural Information

Molecular Formula
C16H20N4O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H20N4O5S/c1-18(2)10-13-4-5-14(25-13)11-26-8-7-17-15-6-3-12(19(21)22)9-16(15)20(23)24/h3-6,9,17H,7-8,10-11H2,1-2H3
InChIKey
GWLYGKHENDIOMW-UHFFFAOYSA-N
Compound name
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.11545 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.12273 190.3
[M+Na]+ 403.10467 192.1
[M-H]- 379.10817 198.1
[M+NH4]+ 398.14927 200.2
[M+K]+ 419.07861 181.9
[M+H-H2O]+ 363.11271 189.7
[M+HCOO]- 425.11365 211.7
[M+CH3COO]- 439.12930 213.5
[M+Na-2H]- 401.09012 194.9
[M]+ 380.11490 191.0
[M]- 380.11600 191.0
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.