CID 505532

R153430

Structural Information

Molecular Formula
C17H13Br2N7
SMILES
CC1=CC(=C(C(=C1)Br)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Br
InChI
InChI=1S/C17H13Br2N7/c1-9-6-12(18)14(13(19)7-9)23-17-25-15(21)24-16(26-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H4,21,22,23,24,25,26)
InChIKey
NIUSPLDPGYTQOP-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

58
Patents

472.95993 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.96721 169.0
[M+Na]+ 495.94915 178.9
[M-H]- 471.95265 172.1
[M+NH4]+ 490.99375 176.3
[M+K]+ 511.92309 161.1
[M+H-H2O]+ 455.95719 165.5
[M+HCOO]- 517.95813 184.0
[M+CH3COO]- 531.97378 177.4
[M+Na-2H]- 493.93460 173.8
[M]+ 472.95938 192.8
[M]- 472.96048 192.8
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