CID 369020

Nsc640549

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
CC1=C(SC(=N1)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C=CC3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C21H20N4O3S/c1-14-20(19(26)13-6-15-4-9-17(10-5-15)24(2)3)29-21(22-14)23-16-7-11-18(12-8-16)25(27)28/h4-13H,1-3H3,(H,22,23)
InChIKey
LRJMLKFKRPSWMW-UHFFFAOYSA-N
Compound name
3-[4-(dimethylamino)phenyl]-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1256 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 196.8
[M+Na]+ 431.11482 201.2
[M-H]- 407.11832 206.8
[M+NH4]+ 426.15942 207.0
[M+K]+ 447.08876 192.0
[M+H-H2O]+ 391.12286 191.2
[M+HCOO]- 453.12380 217.2
[M+CH3COO]- 467.13945 224.2
[M+Na-2H]- 429.10027 197.5
[M]+ 408.12505 197.8
[M]- 408.12615 197.8
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.