CID 16078150

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

Structural Information

Molecular Formula
C26H25Cl2N7O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)NC4=CC=CC=C4)Cl)Cl
InChI
InChI=1S/C26H25Cl2N7O2S/c1-26(2,3)16-9-12-22(20(28)13-16)35-25(32-33-34-35)38-15-23(36)31-21-11-10-18(14-19(21)27)30-24(37)29-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,31,36)(H2,29,30,37)
InChIKey
JWWVLLFMQRLSAG-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(phenylcarbamoylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.11676 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.12404 230.7
[M+Na]+ 592.10598 237.2
[M-H]- 568.10948 238.7
[M+NH4]+ 587.15058 232.4
[M+K]+ 608.07992 229.0
[M+H-H2O]+ 552.11402 219.7
[M+HCOO]- 614.11496 235.0
[M+CH3COO]- 628.13061 236.0
[M+Na-2H]- 590.09143 230.4
[M]+ 569.11621 236.8
[M]- 569.11731 236.8
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.