CID 494060

Nsc86714

Structural Information

Molecular Formula
C12H19N3O4S
SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C)(C)N)C(=O)O)C
InChI
InChI=1S/C12H19N3O4S/c1-11(2,13)10(19)14-5-7(16)15-6(9(17)18)12(3,4)20-8(5)15/h5-6,8H,13H2,1-4H3,(H,14,19)(H,17,18)
InChIKey
QRXBACILKXKZHO-UHFFFAOYSA-N
Compound name
6-[(2-amino-2-methylpropanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.10962 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11690 171.6
[M+Na]+ 324.09884 174.6
[M-H]- 300.10234 172.0
[M+NH4]+ 319.14344 182.1
[M+K]+ 340.07278 176.0
[M+H-H2O]+ 284.10688 161.5
[M+HCOO]- 346.10782 180.9
[M+CH3COO]- 360.12347 208.6
[M+Na-2H]- 322.08429 169.6
[M]+ 301.10907 180.4
[M]- 301.11017 180.4
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.