CID 45789711

16234-40-5

Structural Information

Molecular Formula

C₆H₄ClN₃S

SMILES

C1=CSC2=C1N=C(N=C2N)Cl

InChI

InChI=1S/C6H4ClN3S/c7-6-9-3-1-2-11-4(3)5(8)10-6/h1-2H,(H2,8,9,10)

InChIKey

XGASPHHTVSWLNM-UHFFFAOYSA-N

Compound name

2-chlorothieno[3,2-d]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 184.98145 Da
Monoisotopic Mass: 1.9
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]+	185.98873	131.0
[M+Na]+	207.97067	144.6
[M-H]-	183.97417	134.0
[M+NH4]+	203.01527	152.8
[M+K]+	223.94461	139.5
[M+H-H2O]+	167.97871	125.8
[M+HCOO]-	229.97965	146.8
[M+CH3COO]-	243.99530	145.8
[M+Na-2H]-	205.95612	136.6
[M]+	184.98090	135.3
[M]-	184.98200	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe