CID 11676786

878739-06-1

Structural Information

Molecular Formula
C27H25N5O2
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(C)(C)C#N)NC3=CC4=C(C=C3)N=CN(C4=O)C
InChI
InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
InChIKey
ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Compound name
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

756
Patents

451.20084 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.20812 222.4
[M+Na]+ 474.19006 231.1
[M-H]- 450.19356 227.2
[M+NH4]+ 469.23466 227.0
[M+K]+ 490.16400 222.2
[M+H-H2O]+ 434.19810 204.0
[M+HCOO]- 496.19904 236.0
[M+CH3COO]- 510.21469 247.3
[M+Na-2H]- 472.17551 223.6
[M]+ 451.20029 217.4
[M]- 451.20139 217.4
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