CID 494070

Nsc94940

Structural Information

Molecular Formula
C7H10BN2O4S
SMILES
[B-]12(C(SC(=N1)N)(C)C)OC(=O)CC(=O)O2
InChI
InChI=1S/C7H10BN2O4S/c1-7(2)8(10-6(9)15-7)13-4(11)3-5(12)14-8/h3H2,1-2H3,(H2,9,10)/q-1
InChIKey
KMXMVRSTKSIHCO-UHFFFAOYSA-N
Compound name
2-amino-4,4-dimethyl-6,10-dioxa-3-thia-1-aza-5-boranuidaspiro[4.5]dec-1-ene-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.04544 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05272 141.2
[M+Na]+ 252.03466 150.3
[M-H]- 228.03816 145.3
[M+NH4]+ 247.07926 160.9
[M+K]+ 268.00860 150.5
[M+H-H2O]+ 212.04270 139.4
[M+HCOO]- 274.04364 155.3
[M+CH3COO]- 288.05929 182.3
[M+Na-2H]- 250.02011 145.7
[M]+ 229.04489 139.9
[M]- 229.04599 139.9
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.