CID 203298

14122-45-3

Structural Information

Molecular Formula
C10H14N2OS
SMILES
C1=CC=C(C=C1)OCCCSC(=N)N
InChI
InChI=1S/C10H14N2OS/c11-10(12)14-8-4-7-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,11,12)
InChIKey
WYUYEHUKTWIGQA-UHFFFAOYSA-N
Compound name
3-phenoxypropyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.08269 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08997 145.3
[M+Na]+ 233.07191 150.7
[M-H]- 209.07541 148.0
[M+NH4]+ 228.11651 163.6
[M+K]+ 249.04585 147.2
[M+H-H2O]+ 193.07995 138.4
[M+HCOO]- 255.08089 164.9
[M+CH3COO]- 269.09654 188.6
[M+Na-2H]- 231.05736 148.3
[M]+ 210.08214 145.1
[M]- 210.08324 145.1
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.