CID 2103934

4-[(3-methylbutyl)sulfanyl]-3-nitrobenzoic acid

Structural Information

Molecular Formula
C12H15NO4S
SMILES
CC(C)CCSC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4S/c1-8(2)5-6-18-11-4-3-9(12(14)15)7-10(11)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKey
LLEZGWLHZIUHMY-UHFFFAOYSA-N
Compound name
4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07217 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 158.2
[M+Na]+ 292.06139 163.5
[M-H]- 268.06489 160.4
[M+NH4]+ 287.10599 173.5
[M+K]+ 308.03533 156.5
[M+H-H2O]+ 252.06943 156.4
[M+HCOO]- 314.07037 174.5
[M+CH3COO]- 328.08602 189.6
[M+Na-2H]- 290.04684 159.1
[M]+ 269.07162 159.3
[M]- 269.07272 159.3
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.