CID 483175

24209-38-9

Structural Information

Molecular Formula
C10H12N6O3S2
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)O
InChI
InChI=1S/C10H12N6O3S2/c1-15-10(12-13-14-15)21-3-4-2-20-8-5(11)7(17)16(8)6(4)9(18)19/h5,8H,2-3,11H2,1H3,(H,18,19)/t5-,8-/m1/s1
InChIKey
XUTQHTOXGKVJPN-SVGQVSJJSA-N
Compound name
(6R,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

328.04123 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04851 166.5
[M+Na]+ 351.03045 173.1
[M-H]- 327.03395 165.2
[M+NH4]+ 346.07505 169.8
[M+K]+ 367.00439 171.2
[M+H-H2O]+ 311.03849 152.9
[M+HCOO]- 373.03943 169.8
[M+CH3COO]- 387.05508 208.7
[M+Na-2H]- 349.01590 163.0
[M]+ 328.04068 176.3
[M]- 328.04178 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe