CID 77107498

Pbf-999

Structural Information

Molecular Formula
C9H8BrN7
SMILES
C#CCNC1=NC(=NC(=C1Br)N)N2C=NC=N2
InChI
InChI=1S/C9H8BrN7/c1-2-3-13-8-6(10)7(11)15-9(16-8)17-5-12-4-14-17/h1,4-5H,3H2,(H3,11,13,15,16)
InChIKey
OQCWNHHZPYJHQR-UHFFFAOYSA-N
Compound name
5-bromo-4-N-prop-2-ynyl-2-(1,2,4-triazol-1-yl)pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

78
Patents

293.00247 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.00975 145.6
[M+Na]+ 315.99169 158.5
[M-H]- 291.99519 144.4
[M+NH4]+ 311.03629 156.8
[M+K]+ 331.96563 146.1
[M+H-H2O]+ 275.99973 134.5
[M+HCOO]- 338.00067 160.8
[M+CH3COO]- 352.01632 156.1
[M+Na-2H]- 313.97714 151.2
[M]+ 293.00192 155.1
[M]- 293.00302 155.1
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