CID 121362450

Mitiperstat

Structural Information

Molecular Formula
C15H15ClN4OS
SMILES
C[C@H](C1=C(C=CC(=C1)Cl)CN2C3=C(C(=O)NC2=S)NC=C3)N
InChI
InChI=1S/C15H15ClN4OS/c1-8(17)11-6-10(16)3-2-9(11)7-20-12-4-5-18-13(12)14(21)19-15(20)22/h2-6,8,18H,7,17H2,1H3,(H,19,21,22)/t8-/m1/s1
InChIKey
BHKKSKOHRFHHIN-MRVPVSSYSA-N
Compound name
1-[[2-[(1R)-1-aminoethyl]-4-chlorophenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

16434
Patents

334.06552 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07280 174.1
[M+Na]+ 357.05474 186.7
[M-H]- 333.05824 176.5
[M+NH4]+ 352.09934 187.2
[M+K]+ 373.02868 177.1
[M+H-H2O]+ 317.06278 167.5
[M+HCOO]- 379.06372 183.5
[M+CH3COO]- 393.07937 184.5
[M+Na-2H]- 355.04019 173.9
[M]+ 334.06497 176.8
[M]- 334.06607 176.8
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

patents stripe