CID 5275188

Benzoic acid, 4-[[[[1-(2-chloro-4-methylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-3-nitro-, methyl ester

Structural Information

Molecular Formula
C18H15ClN6O5S
SMILES
CC1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H15ClN6O5S/c1-10-3-6-14(12(19)7-10)24-18(21-22-23-24)31-9-16(26)20-13-5-4-11(17(27)30-2)8-15(13)25(28)29/h3-8H,9H2,1-2H3,(H,20,26)
InChIKey
VCSKQAFTBOVJRD-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.05133 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.05861 201.0
[M+Na]+ 485.04055 207.5
[M-H]- 461.04405 207.0
[M+NH4]+ 480.08515 205.6
[M+K]+ 501.01449 197.9
[M+H-H2O]+ 445.04859 195.4
[M+HCOO]- 507.04953 212.0
[M+CH3COO]- 521.06518 224.5
[M+Na-2H]- 483.02600 202.7
[M]+ 462.05078 205.9
[M]- 462.05188 205.9
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.