CID 6474528

(e)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C15H9N5O2
SMILES
C1=CC2=NN(N=C2C=C1)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C#N
InChI
InChI=1S/C15H9N5O2/c16-10-13(9-11-5-7-12(8-6-11)20(21)22)19-17-14-3-1-2-4-15(14)18-19/h1-9H/b13-9+
InChIKey
MIENWMXSZQDKDM-UKTHLTGXSA-N
Compound name
(E)-2-(benzotriazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

291.07562 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08290 171.3
[M+Na]+ 314.06484 180.7
[M-H]- 290.06834 172.9
[M+NH4]+ 309.10944 181.8
[M+K]+ 330.03878 170.0
[M+H-H2O]+ 274.07288 158.0
[M+HCOO]- 336.07382 188.7
[M+CH3COO]- 350.08947 205.4
[M+Na-2H]- 312.05029 177.3
[M]+ 291.07507 164.8
[M]- 291.07617 164.8
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.