CID 6477943

(z)-2-(benzotriazol-2-yl)-3-(1h-pyrrol-2-yl)prop-2-enenitrile

Structural Information

Molecular Formula
C13H9N5
SMILES
C1=CC2=NN(N=C2C=C1)/C(=C\C3=CC=CN3)/C#N
InChI
InChI=1S/C13H9N5/c14-9-11(8-10-4-3-7-15-10)18-16-12-5-1-2-6-13(12)17-18/h1-8,15H/b11-8-
InChIKey
PMIUVAOYLXGUHD-FLIBITNWSA-N
Compound name
(Z)-2-(benzotriazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.0858 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09308 153.5
[M+Na]+ 258.07502 164.5
[M-H]- 234.07852 152.9
[M+NH4]+ 253.11962 166.9
[M+K]+ 274.04896 157.1
[M+H-H2O]+ 218.08306 136.4
[M+HCOO]- 280.08400 169.2
[M+CH3COO]- 294.09965 162.9
[M+Na-2H]- 256.06047 156.8
[M]+ 235.08525 147.5
[M]- 235.08635 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.