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

9
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

literature stripe

Patent stripe

patents stripe