CID 505491

Schembl17110558

Structural Information

Molecular Formula
C16H10BrF2N7
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)NC3=C(C=C(C=C3Br)F)F
InChI
InChI=1S/C16H10BrF2N7/c17-11-5-9(18)6-12(19)13(11)23-16-25-14(21)24-15(26-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H4,21,22,23,24,25,26)
InChIKey
CAOOUIBVSVLVTB-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2-bromo-4,6-difluoroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

417.01492 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.02220 182.0
[M+Na]+ 440.00414 194.2
[M-H]- 416.00764 183.8
[M+NH4]+ 435.04874 189.3
[M+K]+ 455.97808 179.0
[M+H-H2O]+ 400.01218 168.2
[M+HCOO]- 462.01312 198.4
[M+CH3COO]- 476.02877 190.2
[M+Na-2H]- 437.98959 186.0
[M]+ 417.01437 189.1
[M]- 417.01547 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe