CID 6334930

Nsc672812

Structural Information

Molecular Formula
C16H14BF3N4O
SMILES
[B](C#N)[N+]1=CC=C(C=C1)C(=O)NNC(C)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H13BF3N4O/c1-11(13-3-2-4-14(9-13)16(18,19)20)22-23-15(25)12-5-7-24(8-6-12)17-10-21/h2-9,11,25H,1H3/p+1
InChIKey
QJCSRZPOADWDDW-UHFFFAOYSA-O
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.12128 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12856 180.6
[M+Na]+ 369.11050 187.4
[M-H]- 345.11400 180.3
[M+NH4]+ 364.15510 189.4
[M+K]+ 385.08444 177.3
[M+H-H2O]+ 329.11854 165.1
[M+HCOO]- 391.11948 194.3
[M+CH3COO]- 405.13513 218.6
[M+Na-2H]- 367.09595 184.4
[M]+ 346.12073 169.4
[M]- 346.12183 169.4
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.