CID 42603008

Scd inhibitor 1

Structural Information

Molecular Formula
C18H16Cl2N4O2
SMILES
CC1=C(N=NN1CC2=CC(=C(C=C2)Cl)Cl)C(=O)NC3=CC=C(C=C3)CO
InChI
InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26)
InChIKey
QQRGSFYTPBYCFD-UHFFFAOYSA-N
Compound name
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

390.06503 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07231 189.6
[M+Na]+ 413.05425 205.0
[M+NH4]+ 408.09885 195.8
[M+K]+ 429.02819 198.7
[M-H]- 389.05775 193.4
[M+Na-2H]- 411.03970 197.4
[M]+ 390.06448 193.4
[M]- 390.06558 193.4
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