CID 2761040

1-(5-bromopyrimidin-2-yl)[1,4]diazepane

Structural Information

Molecular Formula
C9H13BrN4
SMILES
C1CNCCN(C1)C2=NC=C(C=N2)Br
InChI
InChI=1S/C9H13BrN4/c10-8-6-12-9(13-7-8)14-4-1-2-11-3-5-14/h6-7,11H,1-5H2
InChIKey
XKAYYTATJMNDJA-UHFFFAOYSA-N
Compound name
1-(5-bromopyrimidin-2-yl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

256.03235 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.03963 143.5
[M+Na]+ 279.02157 151.6
[M-H]- 255.02507 146.6
[M+NH4]+ 274.06617 157.1
[M+K]+ 294.99551 144.3
[M+H-H2O]+ 239.02961 139.7
[M+HCOO]- 301.03055 156.4
[M+CH3COO]- 315.04620 155.0
[M+Na-2H]- 277.00702 151.0
[M]+ 256.03180 152.8
[M]- 256.03290 152.8
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