CID 5934440

Nsc684700

Structural Information

Molecular Formula
C18H12F3N2O3
SMILES
C1=CC=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)/C=C/C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H11F3N2O3/c19-18(20,21)13-9-6-12(7-10-13)8-11-15(24)16-17(25)26-22-23(16)14-4-2-1-3-5-14/h1-11H/p+1/b11-8+
InChIKey
DDNPZBPYIXQWJA-DHZHZOJOSA-O
Compound name
3-phenyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-2H-oxadiazol-3-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.08 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08728 181.5
[M+Na]+ 384.06922 190.6
[M-H]- 360.07272 185.2
[M+NH4]+ 379.11382 190.4
[M+K]+ 400.04316 179.1
[M+H-H2O]+ 344.07726 172.6
[M+HCOO]- 406.07820 196.4
[M+CH3COO]- 420.09385 200.9
[M+Na-2H]- 382.05467 185.7
[M]+ 361.07945 177.4
[M]- 361.08055 177.4
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.