CID 6335056

Nsc672813

Structural Information

Molecular Formula
C16H16BFN4O2
SMILES
[B](C#N)[N+]1=CC=C(C=C1)C(=O)NNC(C)C2=CC(=C(C=C2)OC)F
InChI
InChI=1S/C16H15BFN4O2/c1-11(13-3-4-15(24-2)14(18)9-13)20-21-16(23)12-5-7-22(8-6-12)17-10-19/h3-9,11,23H,1-2H3/p+1
InChIKey
ZSXZTNONDOODOL-UHFFFAOYSA-O
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13504 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14232 178.5
[M+Na]+ 349.12426 185.8
[M-H]- 325.12776 180.9
[M+NH4]+ 344.16886 188.3
[M+K]+ 365.09820 176.4
[M+H-H2O]+ 309.13230 164.2
[M+HCOO]- 371.13324 195.8
[M+CH3COO]- 385.14889 217.0
[M+Na-2H]- 347.10971 182.0
[M]+ 326.13449 171.5
[M]- 326.13559 171.5
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.