CID 5275137

N-[3-[1-(1-naphthyl)tetrazol-5-yl]sulfanylpropyl]-2-nitro-aniline

Structural Information

Molecular Formula
C20H18N6O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCCNC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C20H18N6O2S/c27-26(28)19-11-4-3-10-17(19)21-13-6-14-29-20-22-23-24-25(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12,21H,6,13-14H2
InChIKey
AZYLQAYFWLFTNV-UHFFFAOYSA-N
Compound name
N-[3-(1-naphthalen-1-yltetrazol-5-yl)sulfanylpropyl]-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.1212 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12848 189.2
[M+Na]+ 429.11042 196.3
[M-H]- 405.11392 195.4
[M+NH4]+ 424.15502 196.2
[M+K]+ 445.08436 184.5
[M+H-H2O]+ 389.11846 182.1
[M+HCOO]- 451.11940 206.4
[M+CH3COO]- 465.13505 217.5
[M+Na-2H]- 427.09587 196.8
[M]+ 406.12065 191.0
[M]- 406.12175 191.0
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.