CID 5270988

Benzenemethanamine, n-methyl-4-[2-(4-methyl-3-nitrophenyl)-4-thiazolyl]-n-propyl-

Structural Information

Molecular Formula
C21H23N3O2S
SMILES
CCCN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC(=C(C=C3)C)[N+](=O)[O-]
InChI
InChI=1S/C21H23N3O2S/c1-4-11-23(3)13-16-6-9-17(10-7-16)19-14-27-21(22-19)18-8-5-15(2)20(12-18)24(25)26/h5-10,12,14H,4,11,13H2,1-3H3
InChIKey
WEZPSICTNLIUHC-UHFFFAOYSA-N
Compound name
N-methyl-N-[[4-[2-(4-methyl-3-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

381.1511 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15838 192.2
[M+Na]+ 404.14032 197.9
[M-H]- 380.14382 202.3
[M+NH4]+ 399.18492 204.4
[M+K]+ 420.11426 188.6
[M+H-H2O]+ 364.14836 186.9
[M+HCOO]- 426.14930 212.2
[M+CH3COO]- 440.16495 219.1
[M+Na-2H]- 402.12577 192.6
[M]+ 381.15055 194.8
[M]- 381.15165 194.8
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.