CID 499676

Nsc696102

Structural Information

Molecular Formula
C3H4B16N2O
SMILES
B12B3B4B1B4C(B5B2B35)NC(=O)NC6B7B8B7B9B8B1B9B16
InChI
InChI=1S/C3H4B16N2O/c22-3(20-1-4-8-9(4)17-11-5(1)10(11)16(8)17)21-2-6-12-13(6)19-15-7(2)14(15)18(12)19/h1-2H,(H2,20,21,22)
InChIKey
QKXXHTBOSFOOSS-UHFFFAOYSA-N
Compound name
1,3-bis(1,2,3,4,6,7,8,9-octaborapentacyclo[5.2.0.02,4.03,9.06,8]nonan-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.18124 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18852 179.9
[M+Na]+ 283.17046 177.0
[M-H]- 259.17396 180.3
[M+NH4]+ 278.21506 173.6
[M+K]+ 299.14440 178.5
[M+H-H2O]+ 243.17850 170.1
[M+HCOO]- 305.17944 174.7
[M+CH3COO]- 319.19509 177.1
[M+Na-2H]- 281.15591 175.1
[M]+ 260.18069 190.4
[M]- 260.18179 190.4
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.