CID 171394559

(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo(9.4.0.03,8)pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)methyl methanesulfonate

Structural Information

Molecular Formula
C16H16N4O4S
SMILES
CS(=O)(=O)OCC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
InChI
InChI=1S/C16H16N4O4S/c1-25(22,23)24-9-10-6-8-18-15-13(10)19-16(21)12-3-2-7-17-14(12)20(15)11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3,(H,19,21)
InChIKey
ZQMZOPFQGXZCTG-UHFFFAOYSA-N
Compound name
(2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)methyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.08923 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09651 190.7
[M+Na]+ 383.07845 200.2
[M-H]- 359.08195 194.0
[M+NH4]+ 378.12305 194.8
[M+K]+ 399.05239 197.7
[M+H-H2O]+ 343.08649 181.6
[M+HCOO]- 405.08743 199.4
[M+CH3COO]- 419.10308 198.1
[M+Na-2H]- 381.06390 194.1
[M]+ 360.08868 193.1
[M]- 360.08978 193.1
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.