CID 5275134

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

Structural Information

Molecular Formula
C19H16N6O2S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCCNC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C19H16N6O2S/c26-25(27)18-10-4-3-9-16(18)20-12-13-28-19-21-22-23-24(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,20H,12-13H2
InChIKey
TYZYTPNONHBCBF-UHFFFAOYSA-N
Compound name
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

392.10553 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11281 184.9
[M+Na]+ 415.09475 192.6
[M-H]- 391.09825 191.3
[M+NH4]+ 410.13935 192.5
[M+K]+ 431.06869 180.9
[M+H-H2O]+ 375.10279 178.1
[M+HCOO]- 437.10373 202.5
[M+CH3COO]- 451.11938 214.6
[M+Na-2H]- 413.08020 193.0
[M]+ 392.10498 186.5
[M]- 392.10608 186.5
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.