CID 2740097

Ns00096871

Structural Information

Molecular Formula
C14H7F6N3O4S
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=NOC(=O)C2=CSC(=C2)[N+](=O)[O-])N
InChI
InChI=1S/C14H7F6N3O4S/c15-13(16,17)8-1-6(2-9(4-8)14(18,19)20)11(21)22-27-12(24)7-3-10(23(25)26)28-5-7/h1-5H,(H2,21,22)
InChIKey
WVEBCSOMOQRYCT-UHFFFAOYSA-N
Compound name
[[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 5-nitrothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

427.00613 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.013406 180.8
[M+Na]+ 449.995348 187.2
[M-H]- 425.998854 181.0
[M+NH4]+ 445.039953 191.3
[M+K]+ 465.969288 178.9
[M+H-H2O]+ 410.003390 173.1
[M+HCOO]- 472.004331 193.7
[M+CH3COO]- 486.019981 219.9
[M+Na-2H]- 447.980796 182.6
[M]+ 427.00558142 173.5
[M]- 427.00667858 173.5
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.