CID 5275041

Methyl 3-[5-[2-(2-nitroanilino)-2-oxo-ethyl]sulfanyltetrazol-1-yl]benzoate

Structural Information

Molecular Formula
C17H14N6O5S
SMILES
COC(=O)C1=CC(=CC=C1)N2C(=NN=N2)SCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H14N6O5S/c1-28-16(25)11-5-4-6-12(9-11)22-17(19-20-21-22)29-10-15(24)18-13-7-2-3-8-14(13)23(26)27/h2-9H,10H2,1H3,(H,18,24)
InChIKey
RJWWSKOXVXBMDW-UHFFFAOYSA-N
Compound name
methyl 3-[5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.07465 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08193 189.7
[M+Na]+ 437.06387 194.9
[M-H]- 413.06737 195.4
[M+NH4]+ 432.10847 194.9
[M+K]+ 453.03781 186.3
[M+H-H2O]+ 397.07191 183.2
[M+HCOO]- 459.07285 205.8
[M+CH3COO]- 473.08850 215.8
[M+Na-2H]- 435.04932 193.7
[M]+ 414.07410 191.4
[M]- 414.07520 191.4
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.