CID 170654

Einecs 255-831-3

Structural Information

Molecular Formula
C12H14F3N3O5
SMILES
CCCN(CCO)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H14F3N3O5/c1-2-3-16(4-5-19)11-9(17(20)21)6-8(12(13,14)15)7-10(11)18(22)23/h6-7,19H,2-5H2,1H3
InChIKey
BXCXWQRPMVCUKU-UHFFFAOYSA-N
Compound name
2-[2,6-dinitro-N-propyl-4-(trifluoromethyl)anilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.08856 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09584 167.5
[M+Na]+ 360.07778 172.7
[M-H]- 336.08128 167.3
[M+NH4]+ 355.12238 196.0
[M+K]+ 376.05172 162.8
[M+H-H2O]+ 320.08582 167.3
[M+HCOO]- 382.08676 207.9
[M+CH3COO]- 396.10241 202.2
[M+Na-2H]- 358.06323 173.8
[M]+ 337.08801 162.8
[M]- 337.08911 162.8
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.