CID 836732

4-nitro-2-{[(1-phenyl-1h-tetrazol-5-yl)sulfanyl]methyl}phenol

Structural Information

Molecular Formula
C14H11N5O3S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC3=C(C=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C14H11N5O3S/c20-13-7-6-12(19(21)22)8-10(13)9-23-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8,20H,9H2
InChIKey
RTRMUAMTMGCKOT-UHFFFAOYSA-N
Compound name
4-nitro-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

329.05826 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06554 169.9
[M+Na]+ 352.04748 178.1
[M-H]- 328.05098 174.6
[M+NH4]+ 347.09208 178.9
[M+K]+ 368.02142 167.9
[M+H-H2O]+ 312.05552 164.4
[M+HCOO]- 374.05646 185.9
[M+CH3COO]- 388.07211 197.1
[M+Na-2H]- 350.03293 174.9
[M]+ 329.05771 169.8
[M]- 329.05881 169.8
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.