CID 5738808

57319-79-6

Structural Information

Molecular Formula
C17H13N3
SMILES
CC1=CC2=C(C=C1)N=C(N2)/C(=C/C3=CC=CC=C3)/C#N
InChI
InChI=1S/C17H13N3/c1-12-7-8-15-16(9-12)20-17(19-15)14(11-18)10-13-5-3-2-4-6-13/h2-10H,1H3,(H,19,20)/b14-10+
InChIKey
NRCCRFCRDDVDSV-GXDHUFHOSA-N
Compound name
(E)-2-(6-methyl-1H-benzimidazol-2-yl)-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.11096 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11824 166.1
[M+Na]+ 282.10018 177.3
[M-H]- 258.10368 168.0
[M+NH4]+ 277.14478 180.1
[M+K]+ 298.07412 168.0
[M+H-H2O]+ 242.10822 150.6
[M+HCOO]- 304.10916 182.5
[M+CH3COO]- 318.12481 175.6
[M+Na-2H]- 280.08563 169.4
[M]+ 259.11041 160.0
[M]- 259.11151 160.0
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.