CID 11414799

Verubulin

Structural Information

Molecular Formula
C17H17N3O
SMILES
CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
InChIKey
SNHCRNMVYDHVDT-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

246
Patents

279.13718 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14446 165.7
[M+Na]+ 302.12640 174.3
[M-H]- 278.12990 172.1
[M+NH4]+ 297.17100 180.3
[M+K]+ 318.10034 170.3
[M+H-H2O]+ 262.13444 155.4
[M+HCOO]- 324.13538 187.7
[M+CH3COO]- 338.15103 177.5
[M+Na-2H]- 300.11185 172.9
[M]+ 279.13663 168.5
[M]- 279.13773 168.5
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

patents stripe