CID 682767

66603-27-8

Structural Information

Molecular Formula
C18H16N2O2S
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)SC3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C18H16N2O2S/c1-13-3-4-14(2)19(13)15-5-9-17(10-6-15)23-18-11-7-16(8-12-18)20(21)22/h3-12H,1-2H3
InChIKey
HUQJANNJQJBHAP-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.09326 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10054 175.5
[M+Na]+ 347.08248 183.6
[M-H]- 323.08598 185.0
[M+NH4]+ 342.12708 189.9
[M+K]+ 363.05642 173.7
[M+H-H2O]+ 307.09052 171.5
[M+HCOO]- 369.09146 195.3
[M+CH3COO]- 383.10711 202.2
[M+Na-2H]- 345.06793 177.1
[M]+ 324.09271 176.7
[M]- 324.09381 176.7
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.