CID 6481085

Chembl191071

Structural Information

Molecular Formula
C17H17BrN4O3
SMILES
COC1=CC(=CC(=C1Br)C#CCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C17H17BrN4O3/c1-25-13-8-10(7-12-9-21-17(20)22-16(12)19)6-11(15(13)18)4-2-3-5-14(23)24/h6,8-9H,3,5,7H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKey
DWQGRIVGUVJVRF-UHFFFAOYSA-N
Compound name
5-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.0484 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.05568 183.1
[M+Na]+ 427.03762 194.2
[M-H]- 403.04112 183.8
[M+NH4]+ 422.08222 191.9
[M+K]+ 443.01156 180.5
[M+H-H2O]+ 387.04566 172.9
[M+HCOO]- 449.04660 196.7
[M+CH3COO]- 463.06225 224.3
[M+Na-2H]- 425.02307 183.0
[M]+ 404.04785 193.6
[M]- 404.04895 193.6
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

No patent data available for this compound.