CID 16077727

[1,1'-biphenyl]-4-acetic acid, 3'-nitro-4'-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

Molecular Formula
C24H19ClN6O5S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C24H19ClN6O5S/c1-14-2-9-20(18(25)10-14)30-24(27-28-29-30)37-13-22(32)26-19-8-7-17(12-21(19)31(35)36)16-5-3-15(4-6-16)11-23(33)34/h2-10,12H,11,13H2,1H3,(H,26,32)(H,33,34)
InChIKey
FADZGLZKORRGFY-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-nitrophenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.08264 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.08992 219.6
[M+Na]+ 561.07186 224.3
[M-H]- 537.07536 227.0
[M+NH4]+ 556.11646 219.8
[M+K]+ 577.04580 212.9
[M+H-H2O]+ 521.07990 212.7
[M+HCOO]- 583.08084 228.2
[M+CH3COO]- 597.09649 237.6
[M+Na-2H]- 559.05731 220.4
[M]+ 538.08209 222.7
[M]- 538.08319 222.7
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.