CID 492817

Schembl6641359

Structural Information

Molecular Formula
C14H12ClN3S
SMILES
C1C=C(C2=CC=CC=C21)CSC3=NC(=CC(=N3)Cl)N
InChI
InChI=1S/C14H12ClN3S/c15-12-7-13(16)18-14(17-12)19-8-10-6-5-9-3-1-2-4-11(9)10/h1-4,6-7H,5,8H2,(H2,16,17,18)
InChIKey
LGNUABUGOUJLBX-UHFFFAOYSA-N
Compound name
6-chloro-2-(3H-inden-1-ylmethylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

289.04404 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05132 162.4
[M+Na]+ 312.03326 173.9
[M-H]- 288.03676 167.7
[M+NH4]+ 307.07786 179.7
[M+K]+ 328.00720 166.5
[M+H-H2O]+ 272.04130 155.3
[M+HCOO]- 334.04224 175.7
[M+CH3COO]- 348.05789 174.5
[M+Na-2H]- 310.01871 164.9
[M]+ 289.04349 166.2
[M]- 289.04459 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe