CID 3062865

99304-16-2

Structural Information

Molecular Formula
C19H17N5O3S2
SMILES
C1CN=C(N1)N2C(=O)C(SC2=S)CN(C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H17N5O3S2/c25-17-16(29-19(28)23(17)18-20-10-11-21-18)12-22(13-4-2-1-3-5-13)14-6-8-15(9-7-14)24(26)27/h1-9,16H,10-12H2,(H,20,21)
InChIKey
GSBXNQSONZBZEW-UHFFFAOYSA-N
Compound name
3-(4,5-dihydro-1H-imidazol-2-yl)-5-[(N-(4-nitrophenyl)anilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.07727 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.08455 195.1
[M+Na]+ 450.06649 200.0
[M-H]- 426.06999 204.4
[M+NH4]+ 445.11109 203.6
[M+K]+ 466.04043 189.4
[M+H-H2O]+ 410.07453 190.9
[M+HCOO]- 472.07547 205.6
[M+CH3COO]- 486.09112 217.0
[M+Na-2H]- 448.05194 193.8
[M]+ 427.07672 191.3
[M]- 427.07782 191.3
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.