CID 113675

Usaf b-77

Structural Information

Molecular Formula
C13H15N3S
SMILES
C1=CC=C2C=C(C=CC2=C1)N=C(N)SCCN
InChI
InChI=1S/C13H15N3S/c14-7-8-17-13(15)16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8,14H2,(H2,15,16)
InChIKey
KNXSCKWHVCRCJB-UHFFFAOYSA-N
Compound name
2-aminoethyl N'-naphthalen-2-ylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.09866 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.10594 151.7
[M+Na]+ 268.08788 158.1
[M-H]- 244.09138 156.2
[M+NH4]+ 263.13248 170.0
[M+K]+ 284.06182 153.3
[M+H-H2O]+ 228.09592 144.5
[M+HCOO]- 290.09686 171.9
[M+CH3COO]- 304.11251 200.4
[M+Na-2H]- 266.07333 156.4
[M]+ 245.09811 150.7
[M]- 245.09921 150.7
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.