CID 16077711

2-[[4-(2-chloro-4-cyclopropyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide

Structural Information

Molecular Formula
C32H33Cl2N5O2S
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)C3CC3)Cl)SCC(=O)NC4=C(C=C(C=C4)C5=CC=C(C=C5)OCCN6CCCC6)Cl
InChI
InChI=1S/C32H33Cl2N5O2S/c1-21-36-37-32(39(21)30-13-9-25(19-28(30)34)22-4-5-22)42-20-31(40)35-29-12-8-24(18-27(29)33)23-6-10-26(11-7-23)41-17-16-38-14-2-3-15-38/h6-13,18-19,22H,2-5,14-17,20H2,1H3,(H,35,40)
InChIKey
NOGKWFOTCUGNDI-UHFFFAOYSA-N
Compound name
2-[[4-(2-chloro-4-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.1732 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.18048 235.0
[M+Na]+ 644.16242 242.1
[M-H]- 620.16592 247.0
[M+NH4]+ 639.20702 232.5
[M+K]+ 660.13636 232.7
[M+H-H2O]+ 604.17046 224.4
[M+HCOO]- 666.17140 238.5
[M+CH3COO]- 680.18705 239.6
[M+Na-2H]- 642.14787 226.0
[M]+ 621.17265 242.9
[M]- 621.17375 242.9
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.