CID 3487726

3-amino-1-(2-methylheptyl)thiourea

Structural Information

Molecular Formula
C9H21N3S
SMILES
CCCCCC(C)CNC(=S)NN
InChI
InChI=1S/C9H21N3S/c1-3-4-5-6-8(2)7-11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13)
InChIKey
LKQXRRITGZJATR-UHFFFAOYSA-N
Compound name
1-amino-3-(2-methylheptyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.14561 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.15289 149.5
[M+Na]+ 226.13483 152.6
[M-H]- 202.13833 148.5
[M+NH4]+ 221.17943 167.7
[M+K]+ 242.10877 150.1
[M+H-H2O]+ 186.14287 142.6
[M+HCOO]- 248.14381 166.9
[M+CH3COO]- 262.15946 193.5
[M+Na-2H]- 224.12028 149.0
[M]+ 203.14506 148.1
[M]- 203.14616 148.1
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.