CID 5270985

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

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
CCCN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC(=C(C=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C21H23N3O3S/c1-4-11-23(2)13-15-5-7-16(8-6-15)18-14-28-21(22-18)17-9-10-20(27-3)19(12-17)24(25)26/h5-10,12,14H,4,11,13H2,1-3H3
InChIKey
SHUQIINZDAJISV-UHFFFAOYSA-N
Compound name
N-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl]-N-methylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

397.14603 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15331 195.7
[M+Na]+ 420.13525 200.9
[M-H]- 396.13875 205.7
[M+NH4]+ 415.17985 207.0
[M+K]+ 436.10919 192.3
[M+H-H2O]+ 380.14329 190.1
[M+HCOO]- 442.14423 215.8
[M+CH3COO]- 456.15988 221.1
[M+Na-2H]- 418.12070 196.3
[M]+ 397.14548 199.5
[M]- 397.14658 199.5
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

patents stripe