CID 16227717

929975-17-7

Structural Information

Molecular Formula

C₉H₁₀N₂O₂S

SMILES

CC1=C(C(=S)N=C(N1)C2CC2)C(=O)O

InChI

InChI=1S/C9H10N2O2S/c1-4-6(9(12)13)8(14)11-7(10-4)5-2-3-5/h5H,2-3H2,1H3,(H,12,13)(H,10,11,14)

InChIKey

SDKITFWILHFYDO-UHFFFAOYSA-N

Compound name

2-cyclopropyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 210.0463 Da
Monoisotopic Mass: 0.4
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]+	211.053576	143.5
[M+Na]+	233.035518	154.7
[M-H]-	209.039024	146.5
[M+NH4]+	228.080123	154.5
[M+K]+	249.009458	148.3
[M+H-H2O]+	193.043560	136.7
[M+HCOO]-	255.044501	157.8
[M+CH3COO]-	269.060151	184.0
[M+Na-2H]-	231.020966	144.6
[M]+	210.04575142	145.9
[M]-	210.04684858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe