CID 113651

63679-67-4

Structural Information

Molecular Formula
C11H17N3S
SMILES
C1=CC=C(C=C1)N=C(N)SCCCCN
InChI
InChI=1S/C11H17N3S/c12-8-4-5-9-15-11(13)14-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,12H2,(H2,13,14)
InChIKey
KBPFNRPXMXWSKG-UHFFFAOYSA-N
Compound name
4-aminobutyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.11432 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12160 149.6
[M+Na]+ 246.10354 154.4
[M-H]- 222.10704 153.0
[M+NH4]+ 241.14814 167.5
[M+K]+ 262.07748 150.6
[M+H-H2O]+ 206.11158 142.0
[M+HCOO]- 268.11252 170.4
[M+CH3COO]- 282.12817 195.8
[M+Na-2H]- 244.08899 152.0
[M]+ 223.11377 148.4
[M]- 223.11487 148.4
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.