CID 6434845

Usaf pd-80

Structural Information

Molecular Formula
C15H13ClN2O4S
SMILES
C1=CC(=CC=C1NC(=O)/C=C\C2=CC=C(O2)[N+](=O)[O-])SCCCl
InChI
InChI=1S/C15H13ClN2O4S/c16-9-10-23-13-5-1-11(2-6-13)17-14(19)7-3-12-4-8-15(22-12)18(20)21/h1-8H,9-10H2,(H,17,19)/b7-3-
InChIKey
UXBARCIIFXYTQO-CLTKARDFSA-N
Compound name
(Z)-N-[4-(2-chloroethylsulfanyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.02844 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03572 182.5
[M+Na]+ 375.01766 188.2
[M-H]- 351.02116 189.7
[M+NH4]+ 370.06226 195.7
[M+K]+ 390.99160 179.3
[M+H-H2O]+ 335.02570 180.4
[M+HCOO]- 397.02664 198.2
[M+CH3COO]- 411.04229 202.6
[M+Na-2H]- 373.00311 184.4
[M]+ 352.02789 186.2
[M]- 352.02899 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.