CID 87255

Pentane, 2-isothiocyanato-2,4,4-trimethyl-

Structural Information

Molecular Formula
C9H17NS
SMILES
CC(C)(C)CC(C)(C)N=C=S
InChI
InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
InChIKey
KUGHMFIBHMZICO-UHFFFAOYSA-N
Compound name
2-isothiocyanato-2,4,4-trimethylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

171.10817 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11545 139.7
[M+Na]+ 194.09739 146.9
[M-H]- 170.10089 141.7
[M+NH4]+ 189.14199 161.6
[M+K]+ 210.07133 145.3
[M+H-H2O]+ 154.10543 135.1
[M+HCOO]- 216.10637 156.9
[M+CH3COO]- 230.12202 185.1
[M+Na-2H]- 192.08284 143.8
[M]+ 171.10762 142.7
[M]- 171.10872 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe