CID 407498

1,1,3,3-tetramethylbutyl isocyanate

Structural Information

Molecular Formula
C9H17NO
SMILES
CC(C)(C)CC(C)(C)N=C=O
InChI
InChI=1S/C9H17NO/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
InChIKey
XOHBENIMDRFUIH-UHFFFAOYSA-N
Compound name
2-isocyanato-2,4,4-trimethylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

289
Patents

155.13101 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.138286 135.3
[M+Na]+ 178.120228 142.6
[M-H]- 154.123734 137.3
[M+NH4]+ 173.164833 157.4
[M+K]+ 194.094168 142.6
[M+H-H2O]+ 138.128270 131.4
[M+HCOO]- 200.129211 158.3
[M+CH3COO]- 214.144861 183.2
[M+Na-2H]- 176.105676 143.2
[M]+ 155.13046142 137.9
[M]- 155.13155858 137.9
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

patents stripe