CID 492819

Schembl6639992

Structural Information

Molecular Formula
C14H18ClN3S
SMILES
CC(=C)[C@H]1CCC(=CC1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C14H18ClN3S/c1-9(2)11-5-3-10(4-6-11)8-19-14-17-12(15)7-13(16)18-14/h3,7,11H,1,4-6,8H2,2H3,(H2,16,17,18)/t11-/m1/s1
InChIKey
NZODNGWVXUOERL-LLVKDONJSA-N
Compound name
6-chloro-2-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

295.091 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09828 166.1
[M+Na]+ 318.08022 173.5
[M-H]- 294.08372 169.2
[M+NH4]+ 313.12482 179.9
[M+K]+ 334.05416 166.6
[M+H-H2O]+ 278.08826 158.4
[M+HCOO]- 340.08920 174.8
[M+CH3COO]- 354.10485 203.0
[M+Na-2H]- 316.06567 165.1
[M]+ 295.09045 165.7
[M]- 295.09155 165.7
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