CID 6334932

Nsc697115

Structural Information

Molecular Formula
C15H13BCl2N4O
SMILES
[B](C#N)[N+]1=CC=C(C=C1)C(=O)NNC(C)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H13BCl2N4O/c1-10(13-3-2-12(17)8-14(13)18)20-21-15(23)11-4-6-22(7-5-11)16-9-19/h2-8,10,20H,1H3,(H,21,23)/q+1
InChIKey
CIYQLESVUXTMGN-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.05594 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06322 182.7
[M+Na]+ 369.04516 191.8
[M-H]- 345.04866 185.7
[M+NH4]+ 364.08976 193.4
[M+K]+ 385.01910 179.6
[M+H-H2O]+ 329.05320 171.4
[M+HCOO]- 391.05414 192.5
[M+CH3COO]- 405.06979 217.0
[M+Na-2H]- 367.03061 185.8
[M]+ 346.05539 178.7
[M]- 346.05649 178.7
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.