CID 405801

199277-87-7

Structural Information

Molecular Formula
C9H9N3S
SMILES
C1CC2=C(C1)SC3=NC=NC(=C23)N
InChI
InChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
InChIKey
VHROFEHOOFIVDR-UHFFFAOYSA-N
Compound name
7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

191.05171 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05899 136.1
[M+Na]+ 214.04093 148.4
[M-H]- 190.04443 140.0
[M+NH4]+ 209.08553 159.7
[M+K]+ 230.01487 144.5
[M+H-H2O]+ 174.04897 130.7
[M+HCOO]- 236.04991 155.2
[M+CH3COO]- 250.06556 150.6
[M+Na-2H]- 212.02638 140.3
[M]+ 191.05116 138.5
[M]- 191.05226 138.5
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