CID 3072503

Brn 5829247

Structural Information

Molecular Formula
C16H20FN3O3S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=C(C=C(C=C2)F)[N+](=O)[O-]
InChI
InChI=1S/C16H20FN3O3S/c1-19(2)10-13-4-5-14(23-13)11-24-8-7-18-15-6-3-12(17)9-16(15)20(21)22/h3-6,9,18H,7-8,10-11H2,1-2H3
InChIKey
NEZXWTGSAGKVIL-UHFFFAOYSA-N
Compound name
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-fluoro-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.12094 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12822 181.4
[M+Na]+ 376.11016 186.2
[M-H]- 352.11366 188.6
[M+NH4]+ 371.15476 194.4
[M+K]+ 392.08410 179.4
[M+H-H2O]+ 336.11820 176.5
[M+HCOO]- 398.11914 202.1
[M+CH3COO]- 412.13479 214.3
[M+Na-2H]- 374.09561 183.4
[M]+ 353.12039 184.0
[M]- 353.12149 184.0
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.