CID 57415848

Thieno[3,2-d]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula

C₇H₄N₂O₂S

SMILES

C1=CSC2=C1N=CN=C2C(=O)O

InChI

InChI=1S/C7H4N2O2S/c10-7(11)5-6-4(1-2-12-6)8-3-9-5/h1-3H,(H,10,11)

InChIKey

BJQGKUGRDUXGKB-UHFFFAOYSA-N

Compound name

thieno[3,2-d]pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 179.99934 Da
Monoisotopic Mass: 0.7
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]+	181.00662	133.2
[M+Na]+	202.98856	146.0
[M+NH4]+	198.03316	141.5
[M+K]+	218.96250	140.5
[M-H]-	178.99206	133.7
[M+Na-2H]-	200.97401	138.9
[M]+	179.99879	135.5
[M]-	179.99989	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe