CID 457304

Py 833

Structural Information

Molecular Formula
C14H13ClN4S
SMILES
CCC1=C(C2=C(N=C(N=C2S1)N)N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H13ClN4S/c1-2-9-10(7-3-5-8(15)6-4-7)11-12(16)18-14(17)19-13(11)20-9/h3-6H,2H2,1H3,(H4,16,17,18,19)
InChIKey
CBMWPXJFCYNQNY-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

304.05493 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06221 166.9
[M+Na]+ 327.04415 180.1
[M-H]- 303.04765 172.8
[M+NH4]+ 322.08875 183.7
[M+K]+ 343.01809 172.1
[M+H-H2O]+ 287.05219 160.1
[M+HCOO]- 349.05313 181.9
[M+CH3COO]- 363.06878 179.3
[M+Na-2H]- 325.02960 168.7
[M]+ 304.05438 171.4
[M]- 304.05548 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.