CID 1132957

842971-60-2

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂S

SMILES

CC1=C(SC2=NC=NC(=C12)N3CCC(CC3)C(=O)O)C

InChI

InChI=1S/C14H17N3O2S/c1-8-9(2)20-13-11(8)12(15-7-16-13)17-5-3-10(4-6-17)14(18)19/h7,10H,3-6H2,1-2H3,(H,18,19)

InChIKey

YSVHBIQVEFNKPG-UHFFFAOYSA-N

Compound name

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 291.10416 Da
Monoisotopic Mass: 2.8
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]+	292.111436	165.8
[M+Na]+	314.093378	175.2
[M-H]-	290.096884	168.8
[M+NH4]+	309.137983	180.5
[M+K]+	330.067318	170.3
[M+H-H2O]+	274.101420	158.2
[M+HCOO]-	336.102361	177.1
[M+CH3COO]-	350.118011	176.4
[M+Na-2H]-	312.078826	165.0
[M]+	291.10361142	167.1
[M]-	291.10470858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe