CID 5270984

Schembl7671981

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
CN(C)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O2S/c1-20(2)11-13-3-5-14(6-4-13)17-12-24-18(19-17)15-7-9-16(10-8-15)21(22)23/h3-10,12H,11H2,1-2H3
InChIKey
WKYWTHQISFDGBO-UHFFFAOYSA-N
Compound name
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

339.10416 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11144 178.4
[M+Na]+ 362.09338 184.6
[M-H]- 338.09688 188.7
[M+NH4]+ 357.13798 192.0
[M+K]+ 378.06732 176.0
[M+H-H2O]+ 322.10142 173.5
[M+HCOO]- 384.10236 199.5
[M+CH3COO]- 398.11801 209.1
[M+Na-2H]- 360.07883 180.9
[M]+ 339.10361 179.6
[M]- 339.10471 179.6
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.