CID 368705

Nsc639841

Structural Information

Molecular Formula
C10H11N3S
SMILES
CC1(N2C(=NC3=C2C=CC=N3)CS1)C
InChI
InChI=1S/C10H11N3S/c1-10(2)13-7-4-3-5-11-9(7)12-8(13)6-14-10/h3-5H,6H2,1-2H3
InChIKey
PBXFJWDGCXRHRO-UHFFFAOYSA-N
Compound name
3,3-dimethyl-4-thia-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

205.06737 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07465 141.6
[M+Na]+ 228.05659 155.4
[M-H]- 204.06009 144.9
[M+NH4]+ 223.10119 165.9
[M+K]+ 244.03053 151.8
[M+H-H2O]+ 188.06463 135.8
[M+HCOO]- 250.06557 158.8
[M+CH3COO]- 264.08122 156.1
[M+Na-2H]- 226.04204 146.2
[M]+ 205.06682 146.8
[M]- 205.06792 146.8
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.