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]+ 361.096506 190.7
[M+Na]+ 383.078448 200.2
[M-H]- 359.081954 194.0
[M+NH4]+ 378.123053 194.8
[M+K]+ 399.052388 197.7
[M+H-H2O]+ 343.086490 181.6
[M+HCOO]- 405.087431 199.4
[M+CH3COO]- 419.103081 198.1
[M+Na-2H]- 381.063896 194.1
[M]+ 360.08868142 193.1
[M]- 360.08977858 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.