CID 62507816

5-nitro-2-(thiophen-2-ylsulfanyl)aniline

Structural Information

Molecular Formula
C10H8N2O2S2
SMILES
C1=CSC(=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])N
InChI
InChI=1S/C10H8N2O2S2/c11-8-6-7(12(13)14)3-4-9(8)16-10-2-1-5-15-10/h1-6H,11H2
InChIKey
OKFFNHCCCNRROG-UHFFFAOYSA-N
Compound name
5-nitro-2-thiophen-2-ylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.00272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.009996 149.5
[M+Na]+ 274.991938 157.3
[M-H]- 250.995444 156.1
[M+NH4]+ 270.036543 167.5
[M+K]+ 290.965878 147.7
[M+H-H2O]+ 234.999980 147.4
[M+HCOO]- 297.000921 166.2
[M+CH3COO]- 311.016571 186.2
[M+Na-2H]- 272.977386 152.0
[M]+ 252.00217142 148.1
[M]- 252.00326858 148.1
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.