CID 5270983

Schembl7676398

Structural Information

Molecular Formula
C20H21N3O2S
SMILES
CCCN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H21N3O2S/c1-3-12-22(2)13-15-4-6-16(7-5-15)19-14-26-20(21-19)17-8-10-18(11-9-17)23(24)25/h4-11,14H,3,12-13H2,1-2H3
InChIKey
ZGWUPVUCVCJIFV-UHFFFAOYSA-N
Compound name
N-methyl-N-[[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

367.13544 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14272 187.6
[M+Na]+ 390.12466 192.8
[M-H]- 366.12816 197.5
[M+NH4]+ 385.16926 200.0
[M+K]+ 406.09860 183.7
[M+H-H2O]+ 350.13270 182.2
[M+HCOO]- 412.13364 208.0
[M+CH3COO]- 426.14929 215.0
[M+Na-2H]- 388.11011 189.0
[M]+ 367.13489 189.4
[M]- 367.13599 189.4
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.