CID 352176

1,3-dinitro-4-(phenylthio)naphthalene

Structural Information

Molecular Formula
C16H10N2O4S
SMILES
C1=CC=C(C=C1)SC2=C(C=C(C3=CC=CC=C32)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H10N2O4S/c19-17(20)14-10-15(18(21)22)16(13-9-5-4-8-12(13)14)23-11-6-2-1-3-7-11/h1-10H
InChIKey
PWDBUOFAVPIYFL-UHFFFAOYSA-N
Compound name
2,4-dinitro-1-phenylsulfanylnaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.03613 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04341 171.6
[M+Na]+ 349.02535 176.4
[M-H]- 325.02885 178.6
[M+NH4]+ 344.06995 184.0
[M+K]+ 364.99929 163.4
[M+H-H2O]+ 309.03339 171.6
[M+HCOO]- 371.03433 190.5
[M+CH3COO]- 385.04998 197.0
[M+Na-2H]- 347.01080 179.2
[M]+ 326.03558 169.5
[M]- 326.03668 169.5
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.