CID 49768574

4-(4-(6-bromonaphthalen-2-yloxy)-5-methylpyrimidin-2-ylamino)benzonitrile

Structural Information

Molecular Formula
C22H15BrN4O
SMILES
CC1=CN=C(N=C1OC2=CC3=C(C=C2)C(=CC=C3)Br)NC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H15BrN4O/c1-14-13-25-22(26-17-7-5-15(12-24)6-8-17)27-21(14)28-18-9-10-19-16(11-18)3-2-4-20(19)23/h2-11,13H,1H3,(H,25,26,27)
InChIKey
XFKVVLHTHFRYOW-UHFFFAOYSA-N
Compound name
4-[[4-(5-bromonaphthalen-2-yl)oxy-5-methylpyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.0429 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05018 195.5
[M+Na]+ 453.03212 208.4
[M-H]- 429.03562 201.3
[M+NH4]+ 448.07672 205.0
[M+K]+ 469.00606 192.2
[M+H-H2O]+ 413.04016 184.1
[M+HCOO]- 475.04110 211.9
[M+CH3COO]- 489.05675 204.4
[M+Na-2H]- 451.01757 200.5
[M]+ 430.04235 207.3
[M]- 430.04345 207.3
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.