CID 118796249

2,4-dichloro-7h-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Structural Information

Molecular Formula

C₇H₃Cl₂N₃O

SMILES

C1=C(C2=C(N1)N=C(N=C2Cl)Cl)C=O

InChI

InChI=1S/C7H3Cl2N3O/c8-5-4-3(2-13)1-10-6(4)12-7(9)11-5/h1-2H,(H,10,11,12)

InChIKey

PEXLLWSAFWLAEU-UHFFFAOYSA-N

Compound name

2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 214.96532 Da
Monoisotopic Mass: 2.0
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]+	215.972596	138.0
[M+Na]+	237.954538	152.1
[M-H]-	213.958044	137.5
[M+NH4]+	232.999143	156.5
[M+K]+	253.928478	145.6
[M+H-H2O]+	197.962580	131.7
[M+HCOO]-	259.963521	150.1
[M+CH3COO]-	273.979171	151.3
[M+Na-2H]-	235.939986	144.5
[M]+	214.96477142	142.1
[M]-	214.96586858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe