CID 20498347

86832-06-6

Structural Information

Molecular Formula
C14H10N4O4
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H10N4O4/c19-14(17-13-4-2-1-3-12(13)15-16-17)22-9-10-5-7-11(8-6-10)18(20)21/h1-8H,9H2
InChIKey
MKIHFLQNZUDOQW-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl benzotriazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

298.0702 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07748 163.1
[M+Na]+ 321.05942 171.3
[M-H]- 297.06292 167.9
[M+NH4]+ 316.10402 175.7
[M+K]+ 337.03336 163.7
[M+H-H2O]+ 281.06746 157.8
[M+HCOO]- 343.06840 185.9
[M+CH3COO]- 357.08405 194.0
[M+Na-2H]- 319.04487 172.2
[M]+ 298.06965 164.9
[M]- 298.07075 164.9
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

patents stripe