CID 3009178

N-(4-nitrophenyl)sulfanylphenoxathiin-2-amine

Structural Information

Molecular Formula
C18H12N2O3S2
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)NSC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O3S2/c21-20(22)13-6-8-14(9-7-13)25-19-12-5-10-16-18(11-12)24-17-4-2-1-3-15(17)23-16/h1-11,19H
InChIKey
DTIZATBELPTWRM-UHFFFAOYSA-N
Compound name
N-(4-nitrophenyl)sulfanylphenoxathiin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.02893 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03621 171.6
[M+Na]+ 391.01815 177.5
[M-H]- 367.02165 179.3
[M+NH4]+ 386.06275 183.4
[M+K]+ 406.99209 167.9
[M+H-H2O]+ 351.02619 167.8
[M+HCOO]- 413.02713 183.6
[M+CH3COO]- 427.04278 210.1
[M+Na-2H]- 389.00360 181.0
[M]+ 368.02838 171.7
[M]- 368.02948 171.7
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.