CID 12000657

Cysteine protease inhibitor

Structural Information

Molecular Formula
C18H14N4O
SMILES
C1=CC(=CC(=C1)OC2=NC(=NC=C2)C#N)C3=CC=C(C=C3)CN
InChI
InChI=1S/C18H14N4O/c19-11-13-4-6-14(7-5-13)15-2-1-3-16(10-15)23-18-8-9-21-17(12-20)22-18/h1-10H,11,19H2
InChIKey
RMVQVAZRAZGSTH-UHFFFAOYSA-N
Compound name
4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

17
Patents

302.11676 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12404 174.2
[M+Na]+ 325.10598 183.9
[M-H]- 301.10948 178.1
[M+NH4]+ 320.15058 183.6
[M+K]+ 341.07992 176.2
[M+H-H2O]+ 285.11402 156.8
[M+HCOO]- 347.11496 192.0
[M+CH3COO]- 361.13061 182.7
[M+Na-2H]- 323.09143 178.6
[M]+ 302.11621 167.9
[M]- 302.11731 167.9
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

No patent data available for this compound.