CID 596243

Benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone

Structural Information

Molecular Formula
C14H10N4O3
SMILES
CC1=C(C=C(C=C1)C(=O)N2C3=CC=CC=C3N=N2)[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O3/c1-9-6-7-10(8-13(9)18(20)21)14(19)17-12-5-3-2-4-11(12)15-16-17/h2-8H,1H3
InChIKey
XWKFGJPXWSWHDR-UHFFFAOYSA-N
Compound name
benzotriazol-1-yl-(4-methyl-3-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

282.0753 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.082576 160.5
[M+Na]+ 305.064518 169.9
[M-H]- 281.068024 165.6
[M+NH4]+ 300.109123 174.1
[M+K]+ 321.038458 161.6
[M+H-H2O]+ 265.072560 155.6
[M+HCOO]- 327.073501 183.1
[M+CH3COO]- 341.089151 193.7
[M+Na-2H]- 303.049966 168.6
[M]+ 282.07475142 161.6
[M]- 282.07584858 161.6
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.