CID 7018273

(r)-(-)-3-methyl-2-butyl isocyanate

Structural Information

Molecular Formula
C6H11NO
SMILES
C[C@H](C(C)C)N=C=O
InChI
InChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3/t6-/m1/s1
InChIKey
UCSWKSXDJYECKQ-ZCFIWIBFSA-N
Compound name
(2R)-2-isocyanato-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

113.08406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 123.1
[M+Na]+ 136.07328 130.1
[M-H]- 112.07678 125.1
[M+NH4]+ 131.11788 146.3
[M+K]+ 152.04722 131.0
[M+H-H2O]+ 96.081320 118.4
[M+HCOO]- 158.08226 148.1
[M+CH3COO]- 172.09791 175.8
[M+Na-2H]- 134.05873 128.5
[M]+ 113.08351 124.2
[M]- 113.08461 124.2
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