CID 322919

Mls000756633

Structural Information

Molecular Formula
C16H21N3O2S
SMILES
CCOC(=O)NC1=CC2=C(C=C1)N=C(S2)N3CCCCCC3
InChI
InChI=1S/C16H21N3O2S/c1-2-21-16(20)17-12-7-8-13-14(11-12)22-15(18-13)19-9-5-3-4-6-10-19/h7-8,11H,2-6,9-10H2,1H3,(H,17,20)
InChIKey
ULJXJASKIKRWKU-UHFFFAOYSA-N
Compound name
ethyl N-[2-(azepan-1-yl)-1,3-benzothiazol-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

319.13544 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14272 174.5
[M+Na]+ 342.12466 179.3
[M-H]- 318.12816 180.3
[M+NH4]+ 337.16926 188.2
[M+K]+ 358.09860 179.5
[M+H-H2O]+ 302.13270 166.1
[M+HCOO]- 364.13364 188.6
[M+CH3COO]- 378.14929 183.9
[M+Na-2H]- 340.11011 174.8
[M]+ 319.13489 172.7
[M]- 319.13599 172.7
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.