CID 326898

Nsc299467

Structural Information

Molecular Formula
C13H17N3O2S
SMILES
CCCOC(=O)NC1=CC2=C(C=C1)N=C(S2)N(C)C
InChI
InChI=1S/C13H17N3O2S/c1-4-7-18-13(17)14-9-5-6-10-11(8-9)19-12(15-10)16(2)3/h5-6,8H,4,7H2,1-3H3,(H,14,17)
InChIKey
RBVZNXOQHLNZGT-UHFFFAOYSA-N
Compound name
propyl N-[2-(dimethylamino)-1,3-benzothiazol-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10416 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11144 162.7
[M+Na]+ 302.09338 171.1
[M-H]- 278.09688 168.0
[M+NH4]+ 297.13798 181.4
[M+K]+ 318.06732 168.8
[M+H-H2O]+ 262.10142 155.4
[M+HCOO]- 324.10236 183.6
[M+CH3COO]- 338.11801 205.0
[M+Na-2H]- 300.07883 165.5
[M]+ 279.10361 169.9
[M]- 279.10471 169.9
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.