CID 5270986

Schembl7538901

Structural Information

Molecular Formula
C19H19N3O3S
SMILES
CN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC(=C(C=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C19H19N3O3S/c1-21(2)11-13-4-6-14(7-5-13)16-12-26-19(20-16)15-8-9-18(25-3)17(10-15)22(23)24/h4-10,12H,11H2,1-3H3
InChIKey
JDQBGMBGMMGLCX-UHFFFAOYSA-N
Compound name
1-[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

369.11472 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.12200 186.6
[M+Na]+ 392.10394 192.8
[M-H]- 368.10744 197.0
[M+NH4]+ 387.14854 199.1
[M+K]+ 408.07788 184.5
[M+H-H2O]+ 352.11198 181.4
[M+HCOO]- 414.11292 207.4
[M+CH3COO]- 428.12857 215.2
[M+Na-2H]- 390.08939 188.2
[M]+ 369.11417 189.8
[M]- 369.11527 189.8
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.