CID 16078173

Benzeneacetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-4-nitro-

Structural Information

Molecular Formula
C27H25Cl2N7O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CC4=CC=C(C=C4)[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C27H25Cl2N7O4S/c1-27(2,3)17-6-11-23(21(29)13-17)35-26(32-33-34-35)41-15-25(38)31-22-10-7-18(14-20(22)28)30-24(37)12-16-4-8-19(9-5-16)36(39)40/h4-11,13-14H,12,15H2,1-3H3,(H,30,37)(H,31,38)
InChIKey
LTUGXMXDCMWAEY-UHFFFAOYSA-N
Compound name
N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.10657 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.11385 238.5
[M+Na]+ 636.09579 241.8
[M-H]- 612.09929 246.1
[M+NH4]+ 631.14039 237.0
[M+K]+ 652.06973 230.8
[M+H-H2O]+ 596.10383 231.6
[M+HCOO]- 658.10477 241.9
[M+CH3COO]- 672.12042 253.0
[M+Na-2H]- 634.08124 240.0
[M]+ 613.10602 243.1
[M]- 613.10712 243.1
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.