CID 488770

Rr151694

Structural Information

Molecular Formula
C18H13Br2N5
SMILES
CC1=CC(=C(C(=C1)Br)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Br
InChI
InChI=1S/C18H13Br2N5/c1-11-8-14(19)17(15(20)9-11)24-16-6-7-22-18(25-16)23-13-4-2-12(10-21)3-5-13/h2-9H,1H3,(H2,22,23,24,25)
InChIKey
QNBCBNCWCALVQZ-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dibromo-4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

34
Patents

456.95377 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.96105 169.2
[M+Na]+ 479.94299 179.8
[M-H]- 455.94649 173.6
[M+NH4]+ 474.98759 178.5
[M+K]+ 495.91693 161.9
[M+H-H2O]+ 439.95103 166.9
[M+HCOO]- 501.95197 185.0
[M+CH3COO]- 515.96762 178.4
[M+Na-2H]- 477.92844 174.3
[M]+ 456.95322 194.2
[M]- 456.95432 194.2
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