CID 3079619

Dtxsid10925437

Structural Information

Molecular Formula
C20H16N4O2S
SMILES
C1=CC=C(C=C1)C2(NC(=S)N2C3=CC=CC=C3)C4=C(C=CC(=C4)[N+](=O)[O-])N
InChI
InChI=1S/C20H16N4O2S/c21-18-12-11-16(24(25)26)13-17(18)20(14-7-3-1-4-8-14)22-19(27)23(20)15-9-5-2-6-10-15/h1-13H,21H2,(H,22,27)
InChIKey
YUIUNCADIJHJRH-UHFFFAOYSA-N
Compound name
4-(2-amino-5-nitrophenyl)-1,4-diphenyl-1,3-diazetidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.0994 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.106676 183.8
[M+Na]+ 399.088618 187.6
[M-H]- 375.092124 190.9
[M+NH4]+ 394.133223 186.0
[M+K]+ 415.062558 179.3
[M+H-H2O]+ 359.096660 170.8
[M+HCOO]- 421.097601 197.4
[M+CH3COO]- 435.113251 212.2
[M+Na-2H]- 397.074066 187.4
[M]+ 376.09885142 186.6
[M]- 376.09994858 186.6
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.