CID 3072502

142744-14-7

Structural Information

Molecular Formula
C16H19FN4O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])F
InChI
InChI=1S/C16H19FN4O5S/c1-19(2)9-11-3-4-12(26-11)10-27-6-5-18-14-7-13(17)15(20(22)23)8-16(14)21(24)25/h3-4,7-8,18H,5-6,9-10H2,1-2H3
InChIKey
LAFTTYMJFZRMQP-UHFFFAOYSA-N
Compound name
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-fluoro-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.10602 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11330 192.0
[M+Na]+ 421.09524 194.6
[M-H]- 397.09874 198.7
[M+NH4]+ 416.13984 201.4
[M+K]+ 437.06918 184.0
[M+H-H2O]+ 381.10328 190.7
[M+HCOO]- 443.10422 212.3
[M+CH3COO]- 457.11987 217.1
[M+Na-2H]- 419.08069 195.7
[M]+ 398.10547 192.1
[M]- 398.10657 192.1
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.