CID 168266353

25038-44-2

Structural Information

Molecular Formula
C13H15BN5O2S
SMILES
[BH]C=CN1C(CCC1=O)COCC2=CC=C(S2)C3=NNN=N3
InChI
InChI=1S/C13H15BN5O2S/c14-5-6-19-9(1-4-12(19)20)7-21-8-10-2-3-11(22-10)13-15-17-18-16-13/h2-3,5-6,9,14H,1,4,7-8H2,(H,15,16,17,18)
InChIKey
GXDZGDPUVCOHQE-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.10394 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11122 170.8
[M+Na]+ 339.09316 181.2
[M-H]- 315.09666 175.1
[M+NH4]+ 334.13776 184.4
[M+K]+ 355.06710 176.8
[M+H-H2O]+ 299.10120 162.5
[M+HCOO]- 361.10214 186.1
[M+CH3COO]- 375.11779 181.6
[M+Na-2H]- 337.07861 165.9
[M]+ 316.10339 174.5
[M]- 316.10449 174.5
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.