CID 3026353

Niosh/bo4200000

Structural Information

Molecular Formula
C7H18N3S
SMILES
C[N+](C)(C)CCCSC(=N)N
InChI
InChI=1S/C7H18N3S/c1-10(2,3)5-4-6-11-7(8)9/h4-6H2,1-3H3,(H3,8,9)/q+1
InChIKey
YESHNQDZPYEMKW-UHFFFAOYSA-N
Compound name
3-carbamimidoylsulfanylpropyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.12215 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12943 133.5
[M+Na]+ 199.11137 138.4
[M-H]- 175.11487 134.7
[M+NH4]+ 194.15597 153.6
[M+K]+ 215.08531 131.6
[M+H-H2O]+ 159.11941 130.4
[M+HCOO]- 221.12035 152.3
[M+CH3COO]- 235.13600 183.1
[M+Na-2H]- 197.09682 139.1
[M]+ 176.12160 131.5
[M]- 176.12270 131.5
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.