CID 16077772

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-3-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide

Structural Information

Molecular Formula
C30H29Cl2FN6O2S
SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C(=C(C=C3)NC(=O)CSC4=NN=NN4C5=C(C=C(C=C5)C6CC6)Cl)Cl)F
InChI
InChI=1S/C30H29Cl2FN6O2S/c31-24-17-21(19-3-4-19)7-12-26(24)39-30(35-36-37-39)42-18-27(40)34-25-11-10-23(29(33)28(25)32)20-5-8-22(9-6-20)41-16-15-38-13-1-2-14-38/h5-12,17,19H,1-4,13-16,18H2,(H,34,40)
InChIKey
PDFMFYWLKGZYKU-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1434 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.15068 232.2
[M+Na]+ 649.13262 240.0
[M-H]- 625.13612 241.9
[M+NH4]+ 644.17722 228.2
[M+K]+ 665.10656 230.0
[M+H-H2O]+ 609.14066 220.3
[M+HCOO]- 671.14160 234.1
[M+CH3COO]- 685.15725 236.3
[M+Na-2H]- 647.11807 223.5
[M]+ 626.14285 239.0
[M]- 626.14395 239.0
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.