CID 3005460

Nsc705834

Structural Information

Molecular Formula
C11H13N3S
SMILES
CC1CCN2C3=C(C=CC=C3N1)NC2=S
InChI
InChI=1S/C11H13N3S/c1-7-5-6-14-10-8(12-7)3-2-4-9(10)13-11(14)15/h2-4,7,12H,5-6H2,1H3,(H,13,15)
InChIKey
FYNGSMDEVWRZGX-UHFFFAOYSA-N
Compound name
10-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08302 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09030 148.6
[M+Na]+ 242.07224 158.4
[M-H]- 218.07574 149.2
[M+NH4]+ 237.11684 166.2
[M+K]+ 258.04618 155.7
[M+H-H2O]+ 202.08028 142.3
[M+HCOO]- 264.08122 159.9
[M+CH3COO]- 278.09687 159.7
[M+Na-2H]- 240.05769 151.7
[M]+ 219.08247 146.0
[M]- 219.08357 146.0
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.