CID 85971

Usaf b-62

Structural Information

Molecular Formula
C9H13N3S
SMILES
C1=CC=C(C=C1)N=C(N)SCCN
InChI
InChI=1S/C9H13N3S/c10-6-7-13-9(11)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12)
InChIKey
LWOBKELBUMRKET-UHFFFAOYSA-N
Compound name
2-aminoethyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.08302 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09030 141.0
[M+Na]+ 218.07224 146.6
[M-H]- 194.07574 144.7
[M+NH4]+ 213.11684 160.0
[M+K]+ 234.04618 143.3
[M+H-H2O]+ 178.08028 133.8
[M+HCOO]- 240.08122 162.4
[M+CH3COO]- 254.09687 189.8
[M+Na-2H]- 216.05769 144.4
[M]+ 195.08247 139.1
[M]- 195.08357 139.1
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.