CID 386673

Nsc679200

Structural Information

Molecular Formula
C16H11ClN4O
SMILES
CN1C2=CC=CC=C2N3C1=NN=C(C3=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H11ClN4O/c1-20-12-4-2-3-5-13(12)21-15(22)14(18-19-16(20)21)10-6-8-11(17)9-7-10/h2-9H,1H3
InChIKey
VXTDTHPWHFINPR-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-10-methyl-[1,2,4]triazino[4,3-a]benzimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.06213 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06941 170.9
[M+Na]+ 333.05135 185.6
[M-H]- 309.05485 175.4
[M+NH4]+ 328.09595 185.2
[M+K]+ 349.02529 177.4
[M+H-H2O]+ 293.05939 160.6
[M+HCOO]- 355.06033 186.1
[M+CH3COO]- 369.07598 182.9
[M+Na-2H]- 331.03680 177.0
[M]+ 310.06158 176.8
[M]- 310.06268 176.8
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.