CID 5275117

2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-1-(2-nitrophenyl)ethanol

Structural Information

Molecular Formula
C19H15N5O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C(=NN=N3)SCC(C4=CC=CC=C4[N+](=O)[O-])O
InChI
InChI=1S/C19H15N5O3S/c25-18(15-9-3-4-10-17(15)24(26)27)12-28-19-20-21-22-23(19)16-11-5-7-13-6-1-2-8-14(13)16/h1-11,18,25H,12H2
InChIKey
PFMNACWRNNFJOD-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-1-(2-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.08957 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09685 185.7
[M+Na]+ 416.07879 193.1
[M-H]- 392.08229 191.0
[M+NH4]+ 411.12339 192.7
[M+K]+ 432.05273 182.0
[M+H-H2O]+ 376.08683 179.6
[M+HCOO]- 438.08777 200.0
[M+CH3COO]- 452.10342 210.2
[M+Na-2H]- 414.06424 191.7
[M]+ 393.08902 186.9
[M]- 393.09012 186.9
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.