CID 12415113

59001-10-4

Structural Information

Molecular Formula
C9H13NO
SMILES
CC(C)(C)C1=CC=C(N1)C=O
InChI
InChI=1S/C9H13NO/c1-9(2,3)8-5-4-7(6-11)10-8/h4-6,10H,1-3H3
InChIKey
ZNJCNYKORDMSSO-UHFFFAOYSA-N
Compound name
5-tert-butyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

151.09972 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.10700 133.3
[M+Na]+ 174.08894 142.0
[M-H]- 150.09244 134.6
[M+NH4]+ 169.13354 154.7
[M+K]+ 190.06288 139.7
[M+H-H2O]+ 134.09698 128.2
[M+HCOO]- 196.09792 154.6
[M+CH3COO]- 210.11357 173.3
[M+Na-2H]- 172.07439 138.7
[M]+ 151.09917 133.1
[M]- 151.10027 133.1
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