CID 3000850

Chembl60982

Structural Information

Molecular Formula
C15H18N4O2S
SMILES
C[C@H]1CN2C3=C(CN1CC4CC4)C=C(C=C3NC2=S)[N+](=O)[O-]
InChI
InChI=1S/C15H18N4O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(19(20)21)5-13(14)16-15(18)22/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,22)/t9-/m0/s1
InChIKey
HMJBCUKXTBMUNC-VIFPVBQESA-N
Compound name
(11S)-10-(cyclopropylmethyl)-11-methyl-6-nitro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

318.11505 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12233 169.6
[M+Na]+ 341.10427 178.2
[M-H]- 317.10777 174.4
[M+NH4]+ 336.14887 178.4
[M+K]+ 357.07821 171.0
[M+H-H2O]+ 301.11231 166.0
[M+HCOO]- 363.11325 181.9
[M+CH3COO]- 377.12890 203.3
[M+Na-2H]- 339.08972 172.6
[M]+ 318.11450 169.1
[M]- 318.11560 169.1
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.