CID 16077737

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(2-morpholinoethoxy)phenyl]phenyl]acetamide

Structural Information

Molecular Formula
C31H34Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CCOCC5)Cl)Cl
InChI
InChI=1S/C31H34Cl2N6O3S/c1-31(2,3)23-7-11-28(26(33)19-23)39-30(35-36-37-39)43-20-29(40)34-27-10-6-22(18-25(27)32)21-4-8-24(9-5-21)42-17-14-38-12-15-41-16-13-38/h4-11,18-19H,12-17,20H2,1-3H3,(H,34,40)
InChIKey
GRTKOJBDCGGWNA-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.179 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.18628 248.0
[M+Na]+ 663.16822 253.0
[M-H]- 639.17172 256.6
[M+NH4]+ 658.21282 244.0
[M+K]+ 679.14216 245.8
[M+H-H2O]+ 623.17626 234.4
[M+HCOO]- 685.17720 244.4
[M+CH3COO]- 699.19285 250.9
[M+Na-2H]- 661.15367 243.1
[M]+ 640.17845 253.7
[M]- 640.17955 253.7
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.