CID 453323

133627-09-5

Structural Information

Molecular Formula
C13H12N4O3S
SMILES
CN1C2=C(N=CC=C2)N(C3=C(C1=O)C=CC=N3)S(=O)(=O)C
InChI
InChI=1S/C13H12N4O3S/c1-16-10-6-4-8-15-12(10)17(21(2,19)20)11-9(13(16)18)5-3-7-14-11/h3-8H,1-2H3
InChIKey
YUBPWSHKRGSCJA-UHFFFAOYSA-N
Compound name
9-methyl-2-methylsulfonyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

304.06302 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07030 169.1
[M+Na]+ 327.05224 179.8
[M-H]- 303.05574 171.4
[M+NH4]+ 322.09684 180.9
[M+K]+ 343.02618 179.5
[M+H-H2O]+ 287.06028 160.5
[M+HCOO]- 349.06122 179.6
[M+CH3COO]- 363.07687 179.4
[M+Na-2H]- 325.03769 175.0
[M]+ 304.06247 170.6
[M]- 304.06357 170.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe