CID 5275135

N-methyl-n-[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl]-2-nitro-aniline

Structural Information

Molecular Formula
C20H18N6O2S
SMILES
CN(CCSC1=NN=NN1C2=CC=CC3=CC=CC=C32)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H18N6O2S/c1-24(18-10-4-5-11-19(18)26(27)28)13-14-29-20-21-22-23-25(20)17-12-6-8-15-7-2-3-9-16(15)17/h2-12H,13-14H2,1H3
InChIKey
SJGPYRNRZBHCQM-UHFFFAOYSA-N
Compound name
N-methyl-N-[2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethyl]-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1212 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12848 190.7
[M+Na]+ 429.11042 197.9
[M-H]- 405.11392 198.3
[M+NH4]+ 424.15502 198.3
[M+K]+ 445.08436 187.4
[M+H-H2O]+ 389.11846 183.5
[M+HCOO]- 451.11940 208.3
[M+CH3COO]- 465.13505 220.6
[M+Na-2H]- 427.09587 197.5
[M]+ 406.12065 193.7
[M]- 406.12175 193.7
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.