CID 6917745

Tomoxiprole

Structural Information

Molecular Formula
C21H20N2O
SMILES
CC(C)N1C2=C(C3=CC=CC=C3C=C2)N=C1C4=CC=C(C=C4)OC
InChI
InChI=1S/C21H20N2O/c1-14(2)23-19-13-10-15-6-4-5-7-18(15)20(19)22-21(23)16-8-11-17(24-3)12-9-16/h4-14H,1-3H3
InChIKey
XVDXNSRMHBAVAX-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-3-propan-2-ylbenzo[e]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

352
Patents

316.15756 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16484 177.3
[M+Na]+ 339.14678 187.7
[M-H]- 315.15028 184.0
[M+NH4]+ 334.19138 193.2
[M+K]+ 355.12072 181.4
[M+H-H2O]+ 299.15482 167.8
[M+HCOO]- 361.15576 197.3
[M+CH3COO]- 375.17141 188.9
[M+Na-2H]- 337.13223 181.3
[M]+ 316.15701 181.6
[M]- 316.15811 181.6
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

patents stripe