CID 113677

Usaf b-80

Structural Information

Molecular Formula
C9H12N4O2S
SMILES
C1=CC(=CC=C1N=C(N)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C9H12N4O2S/c10-5-6-16-9(11)12-7-1-3-8(4-2-7)13(14)15/h1-4H,5-6,10H2,(H2,11,12)
InChIKey
CCGYITBAWSOGCW-UHFFFAOYSA-N
Compound name
2-aminoethyl N'-(4-nitrophenyl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0681 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07538 147.4
[M+Na]+ 263.05732 156.2
[M+NH4]+ 258.10192 154.6
[M+K]+ 279.03126 152.2
[M-H]- 239.06082 151.6
[M+Na-2H]- 261.04277 152.5
[M]+ 240.06755 149.7
[M]- 240.06865 149.7
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.