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
2
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]+ 317.111216 170.8
[M+Na]+ 339.093158 181.2
[M-H]- 315.096664 175.1
[M+NH4]+ 334.137763 184.4
[M+K]+ 355.067098 176.8
[M+H-H2O]+ 299.101200 162.5
[M+HCOO]- 361.102141 186.1
[M+CH3COO]- 375.117791 181.6
[M+Na-2H]- 337.078606 165.9
[M]+ 316.10339142 174.5
[M]- 316.10448858 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.