CID 129905

Compound 183

Structural Information

Molecular Formula

C₁₀H₁₃BrN₄O₃

SMILES

C1=C(C2=C(N=CN=C2N1COC(CO)CO)N)Br

InChI

InChI=1S/C10H13BrN4O3/c11-7-1-15(5-18-6(2-16)3-17)10-8(7)9(12)13-4-14-10/h1,4,6,16-17H,2-3,5H2,(H2,12,13,14)

InChIKey

QTMAZYGAVHCKKX-UHFFFAOYSA-N

Compound name

2-[(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5580
Patents: 316.0171 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.02438	158.6
[M+Na]+	339.00632	170.7
[M-H]-	315.00982	159.9
[M+NH4]+	334.05092	174.3
[M+K]+	354.98026	158.8
[M+H-H2O]+	299.01436	156.7
[M+HCOO]-	361.01530	175.7
[M+CH3COO]-	375.03095	199.1
[M+Na-2H]-	336.99177	164.2
[M]+	316.01655	179.1
[M]-	316.01765	179.1

Literature stripe

literature stripe

Patent stripe

patents stripe