CID 138040525

2243516-18-7

Structural Information

Molecular Formula
C16H22N4O3S2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)S(=N)(=O)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C16H22N4O3S2/c1-16(2,3)23-15(21)19-8-10-20(11-9-19)25(17,22)14-18-12-6-4-5-7-13(12)24-14/h4-7,17H,8-11H2,1-3H3
InChIKey
DQCTUAGXXGFJRH-UHFFFAOYSA-N
Compound name
tert-butyl 4-(1,3-benzothiazol-2-ylsulfonimidoyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.11334 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12062 189.1
[M+Na]+ 405.10256 196.4
[M-H]- 381.10606 192.3
[M+NH4]+ 400.14716 200.3
[M+K]+ 421.07650 191.4
[M+H-H2O]+ 365.11060 182.4
[M+HCOO]- 427.11154 194.7
[M+CH3COO]- 441.12719 213.1
[M+Na-2H]- 403.08801 191.5
[M]+ 382.11279 191.1
[M]- 382.11389 191.1
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.