CID 3018735

77595-04-1

Structural Information

Molecular Formula
C10H11N3O3S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N=C(S2)NCCCO
InChI
InChI=1S/C10H11N3O3S/c14-5-1-4-11-10-12-8-6-7(13(15)16)2-3-9(8)17-10/h2-3,6,14H,1,4-5H2,(H,11,12)
InChIKey
MPGURZXMIVWAPS-UHFFFAOYSA-N
Compound name
3-[(5-nitro-1,3-benzothiazol-2-yl)amino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

253.05211 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.059386 148.7
[M+Na]+ 276.041328 156.7
[M-H]- 252.044834 151.4
[M+NH4]+ 271.085933 166.2
[M+K]+ 292.015268 148.6
[M+H-H2O]+ 236.049370 146.8
[M+HCOO]- 298.050311 169.3
[M+CH3COO]- 312.065961 185.7
[M+Na-2H]- 274.026776 155.9
[M]+ 253.05156142 150.5
[M]- 253.05265858 150.5
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