CID 103045

Einecs 265-274-8

Structural Information

Molecular Formula
C14H24N2O3S
SMILES
CC1=C(C=CC(=C1)N(CCCCS(=O)(=O)O)C(C)C)N
InChI
InChI=1S/C14H24N2O3S/c1-11(2)16(8-4-5-9-20(17,18)19)13-6-7-14(15)12(3)10-13/h6-7,10-11H,4-5,8-9,15H2,1-3H3,(H,17,18,19)
InChIKey
HZRWZAHROYMMFW-UHFFFAOYSA-N
Compound name
4-(4-amino-3-methyl-N-propan-2-ylanilino)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

300.15076 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15804 169.8
[M+Na]+ 323.13998 174.9
[M-H]- 299.14348 172.5
[M+NH4]+ 318.18458 184.6
[M+K]+ 339.11392 172.0
[M+H-H2O]+ 283.14802 162.7
[M+HCOO]- 345.14896 185.8
[M+CH3COO]- 359.16461 208.4
[M+Na-2H]- 321.12543 169.4
[M]+ 300.15021 172.8
[M]- 300.15131 172.8
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