CID 51033720

Pf-4989216

Structural Information

Molecular Formula
C18H13FN6OS
SMILES
C1COCCN1C2=C(C(=C(S2)C3=NC=NN3)C4=C(C=C(C=C4)C#N)F)C#N
InChI
InChI=1S/C18H13FN6OS/c19-14-7-11(8-20)1-2-12(14)15-13(9-21)18(25-3-5-26-6-4-25)27-16(15)17-22-10-23-24-17/h1-2,7,10H,3-6H2,(H,22,23,24)
InChIKey
MUENOTXSRZEFJV-UHFFFAOYSA-N
Compound name
4-(4-cyano-2-fluorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

241
Patents

380.08557 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09285 183.0
[M+Na]+ 403.07479 193.9
[M-H]- 379.07829 184.6
[M+NH4]+ 398.11939 187.6
[M+K]+ 419.04873 186.7
[M+H-H2O]+ 363.08283 163.1
[M+HCOO]- 425.08377 186.2
[M+CH3COO]- 439.09942 187.1
[M+Na-2H]- 401.06024 178.2
[M]+ 380.08502 173.6
[M]- 380.08612 173.6
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